5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

C25H24Cl2F3N7O3 — CID 155045423

About 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 155045423) has the molecular formula C25H24Cl2F3N7O3 and a molecular weight of 598.41 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• PubChem CID: 155045423
• Molecular Formula: C25H24Cl2F3N7O3
• Molecular Weight: 598.41 g/mol
• Exact Mass: 597.13
• IUPAC Name: 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• SMILES: COC1CCN(c2nc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)nn2-c2ccccc2Cl)C1
• InChI: InChI=1S/C25H24Cl2F3N7O3/c1-40-17-10-11-34(12-17)23-31-21(32-37(23)19-5-3-2-4-18(19)27)14-36-24(39)35(13-20(38)25(28,29)30)22(33-36)15-6-8-16(26)9-7-15/h2-9,17,20,38H,10-14H2,1H3
• InChIKey: KXYPZSKKRFWRDZ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 103.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.41
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 155045423) is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is COC1CCN(c2nc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)nn2-c2ccccc2Cl)C1.

What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The InChIKey is KXYPZSKKRFWRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F3N7O3/c1-40-17-10-11-34(12-17)23-31-21(32-37(23)19-5-3-2-4-18(19)27)14-36-24(39)35(13-20(38)25(28,29)30)22(33-36)15-6-8-16(26)9-7-15/h2-9,17,20,38H,10-14H2,1H3.

What are the key properties of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 598.41 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(3-methoxypyrrolidin-1-yl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155045423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).