5-(4-chlorophenyl)-2-[1-[2-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

C24H22ClF3N8O3 — CID 155071608

About 5-(4-chlorophenyl)-2-[1-[2-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[1-[2-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 155071608) has the molecular formula C24H22ClF3N8O3 and a molecular weight of 562.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[1-[2-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[1-[2-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• PubChem CID: 155071608
• Molecular Formula: C24H22ClF3N8O3
• Molecular Weight: 562.94 g/mol
• Exact Mass: 562.15
• IUPAC Name: 5-(4-chlorophenyl)-2-[1-[2-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• SMILES: O=C(c1ncccc1-n1cnc(-n2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1)N1CCCCC1
• InChI: InChI=1S/C24H22ClF3N8O3/c25-16-8-6-15(7-9-16)20-31-36(23(39)34(20)13-18(37)24(26,27)28)22-30-14-35(32-22)17-5-4-10-29-19(17)21(38)33-11-2-1-3-12-33/h4-10,14,18,37H,1-3,11-13H2
• InChIKey: ZMNYUCFOTDZHOY-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 123.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.94
LogP ≤ 5	2.88
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-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The IUPAC name of 5-(4-chlorophenyl)-2-[1-[2-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 155071608) is 5-(4-chlorophenyl)-2-[1-[2-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-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-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-2-[1-[2-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is O=C(c1ncccc1-n1cnc(-n2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1)N1CCCCC1.

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

The InChIKey is ZMNYUCFOTDZHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N8O3/c25-16-8-6-15(7-9-16)20-31-36(23(39)34(20)13-18(37)24(26,27)28)22-30-14-35(32-22)17-5-4-10-29-19(17)21(38)33-11-2-1-3-12-33/h4-10,14,18,37H,1-3,11-13H2.

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

5-(4-chlorophenyl)-2-[1-[2-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 562.94 g/mol, XLogP of 2.88, 6 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-(piperidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155071608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).