QDR

2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one

Created:2011-06-28
Last modified:  2011-06-28

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Chemical Details

Formal Charge0
Atom Count32
Chiral Atom Count0
Bond Count34
Aromatic Bond Count11
2D diagram of QDR

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Chemical Component Summary

Name2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)2-[(3-azanyl-1H-1,2,4-triazol-5-yl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
FormulaC12 H12 N6 O S
Molecular Weight288.328
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1c3cccc(c3N=C(N1)CSc2nc(nn2)N)C
SMILESCACTVS3.370Cc1cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3
SMILESOpenEye OEToolkits1.7.2Cc1cccc2c1N=C(NC2=O)CSc3[nH]nc(n3)N
Canonical SMILESCACTVS3.370 Cc1cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3
Canonical SMILESOpenEye OEToolkits1.7.2 Cc1cccc2c1N=C(NC2=O)CSc3[nH]nc(n3)N
InChIInChI1.03 InChI=1S/C12H12N6OS/c1-6-3-2-4-7-9(6)14-8(15-10(7)19)5-20-12-16-11(13)17-18-12/h2-4H,5H2,1H3,(H,14,15,19)(H3,13,16,17,18)
InChIKeyInChI1.03 QKVQIWSGFFADDR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 9019497, 135566578