Product Name

  • Name

    3-BENZYL-7-CHLORO-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE

  • EINECS
  • CAS No. 21410-06-0
  • Article Data4
  • CAS DataBase
  • Density 1.506 g/cm3
  • Solubility
  • Melting Point
  • Formula C11H8ClN5
  • Boiling Point 454.872 °C at 760 mmHg
  • Molecular Weight 245.671
  • Flash Point 228.898 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 21410-06-0 (3-BENZYL-7-CHLORO-3H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDINE)
  • Hazard Symbols
  • Synonyms 3H-v-Triazolo[4,5-d]pyrimidine,3-benzyl-7-chloro- (8CI);7-Chloro-3-benzyl-3H-v-triazolo[4,5-d]pyrimidine;
  • PSA 56.49000
  • LogP 1.92300

3H-1,2,3-Triazolo[4,5-d]pyrimidine,7-chloro-3-(phenylmethyl)- 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

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