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2-[4-[(5-butan-2-yl-3-methanethioyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(5-butan-2-yl-3-methanethioyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid

Systemtic Name:2-[4-[(5-butan-2-yl-3-methanethioyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
Openeye Name:2-[4-[(3-methanethioyl-5-sec-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CAS Name:2-[4-[(5-butan-2-yl-3-methanethioyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
IUPAC Name:2-[4-[(5-butan-2-yl-3-methanethioyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
Traditional Name:2-[4-[(5-sec-butyl-3-thioformyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
Formula: C21H21N3O2S
MolecularWeight: 379.47534
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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=NC(=NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C=S


Isomeric SMILES

CCC(C)C1=NC(=NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)C=S


InChI

InChI=1S/C21H21N3O2S/c1-3-14(2)20-22-19(13-27)23-24(20)12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21(25)26/h4-11,13-14H,3,12H2,1-2H3,(H,25,26)


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