3-cyanopropyl 4-(1,2,4-triazol-1-yl)benzoate

Systemtic Name: 3-cyanopropyl 4-(1,2,4-triazol-1-yl)benzoate Openeye Name: 3-cyanopropyl 4-(1,2,4-triazol-1-yl)benzoate CAS Name: 4-(1,2,4-triazol-1-yl)benzoic acid 3-cyanopropyl ester IUPAC Name: 3-cyanopropyl 4-(1,2,4-triazol-1-yl)benzoate Traditional Name: 4-(1,2,4-triazol-1-yl)benzoic acid 3-cyanopropyl ester Formula: C13H12N4O2 MolecularWeight: 256.25998

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)OCCCC#N)N2C=NC=N2

Isomeric SMILES

C1=CC(=CC=C1C(=O)OCCCC#N)N2C=NC=N2

InChI

InChI=1S/C13H12N4O2/c14-7-1-2-8-19-13(18)11-3-5-12(6-4-11)17-10-15-9-16-17/h3-6,9-10H,1-2,8H2