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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1 entries where QDR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	11

2D diagram of QDR

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Chemical Component Summary
Name	2-{[(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
Formula	C₁₂ H₁₂ N₆ O S
Molecular Weight	288.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c3cccc(c3N=C(N1)CSc2nc(nn2)N)C
SMILES	CACTVS	3.370	Cc1cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3
SMILES	OpenEye OEToolkits	1.7.2	Cc1cccc2c1N=C(NC2=O)CSc3[nH]nc(n3)N
Canonical SMILES	CACTVS	3.370	Cc1cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3
Canonical SMILES	OpenEye OEToolkits	1.7.2	Cc1cccc2c1N=C(NC2=O)CSc3[nH]nc(n3)N
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	QKVQIWSGFFADDR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135566578, 9019497

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