2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one

C30H28ClF2N7O3 — CID 11592490

About 2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one

2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one (PubChem CID 11592490) has the molecular formula C30H28ClF2N7O3 and a molecular weight of 608.05 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 11592490
• Molecular Formula: C30H28ClF2N7O3
• Molecular Weight: 608.05 g/mol
• Exact Mass: 607.19
• IUPAC Name: 2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one
• SMILES: Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)CC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c(Cl)c1
• InChI: InChI=1S/C30H28ClF2N7O3/c1-20-3-9-24(26(31)11-20)28(41)14-40-29(42)39(19-36-40)23-7-4-21(5-8-23)13-37(2)15-30(43,16-38-18-34-17-35-38)25-10-6-22(32)12-27(25)33/h3-12,17-19,43H,13-16H2,1-2H3
• InChIKey: IAPSYHJTUIPXGA-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 111.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.05
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one (CID 11592490) is 2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one is Cc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)CC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)c(Cl)c1.

What is the InChIKey of 2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is IAPSYHJTUIPXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N7O3/c1-20-3-9-24(26(31)11-20)28(41)14-40-29(42)39(19-36-40)23-7-4-21(5-8-23)13-37(2)15-30(43,16-38-18-34-17-35-38)25-10-6-22(32)12-27(25)33/h3-12,17-19,43H,13-16H2,1-2H3.

What are the key properties of 2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one?

2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 608.05 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 11592490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).