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Name |
[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one,2-methyl-7-propyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- |
EINECS | N/A |
CAS No. | 168152-73-6 | Density | 1.42g/cm3 |
PSA | 117.51000 | LogP | 3.11640 |
Solubility | N/A | Melting Point |
N/A |
Formula | C23H22N8O | Boiling Point | 649.6 °C at 760 mmHg |
Molecular Weight | 426.4738 | Flash Point | 346.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one,2-methyl-7-propyl-6-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- (9CI);5-Hydroxy-2-methyl-7-propyl-6-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]-1,2,4-triazolo[1,5-a]pyrimidine; |
The [1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one,2-methyl-7-propyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, with CAS registry number 168152-73-6, has the systematic name of 2-methyl-7-propyl-6-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-5(1H)-one. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C23H22N8O.
Physical properties of [1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one,2-methyl-7-propyl-6-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 0.99; (5)ACD/BCF (pH 5.5): 6.38; (6)ACD/BCF (pH 7.4): 1.11; (7)ACD/KOC (pH 5.5): 59.25; (8)ACD/KOC (pH 7.4): 10.35; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 91.87 Å2; (13)Index of Refraction: 1.747; (14)Molar Refractivity: 121.61 cm3; (15)Molar Volume: 299.2 cm3; (16)Polarizability: 48.21×10-24cm3; (17)Surface Tension: 59.6 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 346.7 °C; (20)Enthalpy of Vaporization: 95.76 kJ/mol; (21)Boiling Point: 649.6 °C at 760 mmHg; (22)Vapour Pressure: 9.27E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/1/N=C5/N=C(\NN5\C(=C\1Cc4ccc(c2ccccc2c3nnnn3)cc4)CCC)C
(2)InChI: InChI=1/C23H22N8O/c1-3-6-20-19(22(32)25-23-24-14(2)28-31(20)23)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,24,25,28,32)(H,26,27,29,30)
(3)InChIKey: NCCKPPZZRARSHM-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C23H22N8O/c1-3-6-20-19(22(32)25-23-24-14(2)28-31(20)23)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,24,25,28,32)(H,26,27,29,30)
(5)Std. InChIKey: NCCKPPZZRARSHM-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | > 300mg/kg (300mg/kg) | United States Patent Document. Vol. #5387747, |