AVQ
Summary
Name: | 2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL |
Formula: | C13 H10 Cl2 N4 O S |
Formal charge: | 0 |
Formula weight: | 341.216 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2-[(2,5-dichlorobenzyl)sulfanyl]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol |
OpenEye OEToolkits | 1.9.2 | 2-[[2,5-bis(chloranyl)phenyl]methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)C |
InChI | InChI | 1.03 | InChI=1S/C13H10Cl2N4OS/c1-7-4-11(20)19-12(16-7)17-13(18-19)21-6-8-5-9(14)2-3-10(8)15/h2-5,20H,6H2,1H3 |
InChIKey | InChI | 1.03 | VQASKKWJQGYGRL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1 |
SMILES | CACTVS | 3.385 | Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O |