L13

4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE

Created:	2006-06-15
Last modified:	2011-06-04

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1 entries where L13 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE
Systematic Name (OpenEye OEToolkits)	4-amino-5-(2-methylphenyl)-2H-1,2,4-triazole-3-thione
Formula	C₉ H₁₀ N₄ S
Molecular Weight	206.267
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S=C1N(N)C(=NN1)c2c(cccc2)C
SMILES	CACTVS	3.341	Cc1ccccc1C2=NNC(=S)N2N
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccccc1C2=NNC(=S)N2N
Canonical SMILES	CACTVS	3.341	Cc1ccccc1C2=NNC(=S)N2N
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1ccccc1C2=NNC(=S)N2N
InChI	InChI	1.03	InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKey	InChI	1.03	CUEYNOAJNUCBAP-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08069
Name	4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE
Groups	experimental
Synonyms	4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Metallo-beta-lactamase L1	MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADH...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682