7-bromanyl-4-[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

Systemtic Name: 7-bromanyl-4-[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one Openeye Name: 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromo-chromen-2-one CAS Name: 7-bromo-4-[[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1-benzopyran-2-one IUPAC Name: 4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromochromen-2-one Traditional Name: 4-[[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)thio]methyl]-7-bromo-coumarin Formula: C22H18BrN3O2S MolecularWeight: 468.36622

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1C2=NN=C(N2CC3=CC=CC=C3)SCC4=CC(=O)OC5=C4C=CC(=C5)Br

Isomeric SMILES

C1CC1C2=NN=C(N2CC3=CC=CC=C3)SCC4=CC(=O)OC5=C4C=CC(=C5)Br

InChI

InChI=1S/C22H18BrN3O2S/c23-17-8-9-18-16(10-20(27)28-19(18)11-17)13-29-22-25-24-21(15-6-7-15)26(22)12-14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12-13H2