CAS No.21410-06-0,3-BENZYL-7-CHLORO-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	21410-06-0
Name:	3-BENZYL-7-CHLORO-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE
Article Data:	4

Formula:	C₁₁H₈ClN₅
Molecular Weight:	245.671
Synonyms:	3H-v-Triazolo[4,5-d]pyrimidine,3-benzyl-7-chloro- (8CI);7-Chloro-3-benzyl-3H-v-triazolo[4,5-d]pyrimidine;
Density:	1.506 g/cm³
Boiling Point:	454.872 °C at 760 mmHg
Flash Point:	228.898 °C
PSA:	56.49000
LogP:	1.92300

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Specification

The 3H-1,2,3-Triazolo[4,5-d]pyrimidine,7-chloro-3-(phenylmethyl)-, with CAS registry number 21410-06-0, has the systematic name of 3-benzyl-7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine. Besides this, it is also called 7-Chloro-3-benzyl-3H-v-triazolo[4,5-d]pyrimidine. And the chemical formula of this chemical is C₁₁H₈ClN₅. Its molecular weight is 245.66772.

Physical properties of 3H-1,2,3-Triazolo[4,5-d]pyrimidine,7-chloro-3-(phenylmethyl)-: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 101; (8)ACD/KOC (pH 7.4): 101; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 56.49 Å²; (13)Index of Refraction: 1.749; (14)Molar Refractivity: 66.364 cm³; (15)Molar Volume: 163.132 cm³; (16)Polarizability: 26.309×10^-24cm³; (17)Surface Tension: 61.42 dyne/cm; (18)Density: 1.506 g/cm³; (19)Flash Point: 228.898 °C; (20)Enthalpy of Vaporization: 68.71 kJ/mol; (21)Boiling Point: 454.872 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc3ncnc2c3nnn2Cc1ccccc1
(2)InChI: InChI=1/C11H8ClN5/c12-10-9-11(14-7-13-10)17(16-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
(3)InChIKey: KVYUVZPCMWVWAU-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C11H8ClN5/c12-10-9-11(14-7-13-10)17(16-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
(5)Std. InChIKey: KVYUVZPCMWVWAU-UHFFFAOYSA-N