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I96

Summary
Name:N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2,4-TRIAZOL-5-AMINE
Formula:C16 H18 N4 S2
Formal charge:0
Formula weight:330.471 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[2-(1-methylethyl)phenyl]-3-[(thiophen-2-ylmethyl)sulfanyl]-1H-1,2,4-triazol-5-amine
OpenEye OEToolkits1.5.0N-(2-propan-2-ylphenyl)-5-(thiophen-2-ylmethylsulfanyl)-2H-1,2,4-triazol-3-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04n3c(SCc1sccc1)nc(Nc2ccccc2C(C)C)n3
SMILES_CANONICALCACTVS3.341CC(C)c1ccccc1Nc2[nH]nc(SCc3sccc3)n2
SMILESCACTVS3.341CC(C)c1ccccc1Nc2[nH]nc(SCc3sccc3)n2
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)c1ccccc1Nc2[nH]nc(n2)SCc3cccs3
SMILESOpenEye OEToolkits1.5.0CC(C)c1ccccc1Nc2[nH]nc(n2)SCc3cccs3
InChIInChI1.03InChI=1S/C16H18N4S2/c1-11(2)13-7-3-4-8-14(13)17-15-18-16(20-19-15)22-10-12-6-5-9-21-12/h3-9,11H,10H2,1-2H3,(H2,17,18,19,20)
InChIKeyInChI1.03QMNSHLAPQLBIGP-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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