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CAS No.: | 4922-86-5 |
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Name: | 3-(METHYLTHIO)-1,2,4-TRIAZOLO[4,3-A]PYRIDINE |
Molecular Structure: | |
Formula: | C7H7N3S |
Molecular Weight: | 165.219 |
Synonyms: | 141/4a;s-Triazolo[4,3-a]pyridine,3-(methylthio)- (7CI); |
Density: | 1.35 g/cm3 |
PSA: | 55.49000 |
LogP: | 1.45120 |
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This chemical is called 1,2,4-Triazolo[4,3-a]pyridine,3-(methylthio)-, and its systematic name is 3-(methylsulfanyl)[1,2,4]triazolo[4,3-a]pyridine. With the molecular formula of C7H7N3S, its molecular weight is 165.22. The CAS registry number of this chemical is 4922-86-5.
Other characteristics of the 1,2,4-Triazolo[4,3-a]pyridine,3-(methylthio)- can be summarised as followings: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 18.38; (6)ACD/BCF (pH 7.4): 18.43; (7)ACD/KOC (pH 5.5): 279.53; (8)ACD/KOC (pH 7.4): 280.17; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.49 Å2; (13)Index of Refraction: 1.705; (14)Molar Refractivity: 47.39 cm3; (15)Molar Volume: 121.9 cm3; (16)Polarizability: 18.78×10-24cm3; (17)Surface Tension: 54 dyne/cm; (18)Density: 1.35 g/cm3.
You can still convert the following datas into molecular structure:
1.SMILES: n2nc1ccccn1c2SC
2.InChI: InChI=1/C7H7N3S/c1-11-7-9-8-6-4-2-3-5-10(6)7/h2-5H,1H3
3.InChIKey: RAXMZNMLLHUOSY-UHFFFAOYAM