3-[4-methylpentyl-(4-phenoxy-3-propoxy-cyclohexyl)amino]-6-(4-phenylsulfanylbut-3-ynyl)-4-pyrrol-1-yl-1,2,4-triazin-5-one

Systemtic Name: 3-[4-methylpentyl-(4-phenoxy-3-propoxy-cyclohexyl)amino]-6-(4-phenylsulfanylbut-3-ynyl)-4-pyrrol-1-yl-1,2,4-triazin-5-one Openeye Name: 3-[isohexyl-(4-phenoxy-3-propoxy-cyclohexyl)amino]-6-(4-phenylsulfanylbut-3-ynyl)-4-pyrrol-1-yl-1,2,4-triazin-5-one CAS Name: 3-[4-methylpentyl-(4-phenoxy-3-propoxycyclohexyl)amino]-6-[4-(phenylthio)but-3-ynyl]-4-(1-pyrrolyl)-1,2,4-triazin-5-one IUPAC Name: 3-[4-methylpentyl-(4-phenoxy-3-propoxycyclohexyl)amino]-6-(4-phenylsulfanylbut-3-ynyl)-4-pyrrol-1-yl-1,2,4-triazin-5-one Traditional Name: 3-[isohexyl-(4-phenoxy-3-propoxy-cyclohexyl)amino]-6-[4-(phenylthio)but-3-ynyl]-4-pyrrol-1-yl-1,2,4-triazin-5-one Formula: C38H47N5O3S MolecularWeight: 653.87648

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1CC(CCC1OC2=CC=CC=C2)N(CCCC(C)C)C3=NN=C(C(=O)N3N4C=CC=C4)CCC#CSC5=CC=CC=C5

Isomeric SMILES

CCCOC1CC(CCC1OC2=CC=CC=C2)N(CCCC(C)C)C3=NN=C(C(=O)N3N4C=CC=C4)CCC#CSC5=CC=CC=C5

InChI

InChI=1S/C38H47N5O3S/c1-4-27-45-36-29-31(22-23-35(36)46-32-17-7-5-8-18-32)42(26-15-16-30(2)3)38-40-39-34(37(44)43(38)41-24-12-13-25-41)21-11-14-28-47-33-19-9-6-10-20-33/h5-10,12-13,17-20,24-25,30-31,35-36H,4,11,15-16,21-23,26-27,29H2,1-3H3