5-(4-chlorophenyl)-2-[[1-[2-[3-(oxan-2-yl)-2-oxopropyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C27H27ClF3N7O4 — CID 162261899

About 5-(4-chlorophenyl)-2-[[1-[2-[3-(oxan-2-yl)-2-oxopropyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-[2-[3-(oxan-2-yl)-2-oxopropyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 162261899) has the molecular formula C27H27ClF3N7O4 and a molecular weight of 606.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-[2-[3-(oxan-2-yl)-2-oxopropyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[1-[2-[3-(oxan-2-yl)-2-oxopropyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• PubChem CID: 162261899
• Molecular Formula: C27H27ClF3N7O4
• Molecular Weight: 606.01 g/mol
• Exact Mass: 605.18
• IUPAC Name: 5-(4-chlorophenyl)-2-[[1-[2-[3-(oxan-2-yl)-2-oxopropyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• SMILES: O=C(Cc1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1)CC1CCCCO1
• InChI: InChI=1S/C27H27ClF3N7O4/c28-18-8-6-17(7-9-18)25-35-37(26(41)36(25)14-23(40)27(29,30)31)15-24-33-16-38(34-24)22-5-3-10-32-21(22)13-19(39)12-20-4-1-2-11-42-20/h3,5-10,16,20,23,40H,1-2,4,11-15H2/t20?,23-/m0/s1
• InChIKey: ZZJAYCPSQROVLT-AKRCKQFNSA-N
• XLogP: 3.38
• TPSA: 129.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.01
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-2-[[1-[2-[3-(oxan-2-yl)-2-oxopropyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 162261899) is 5-(4-chlorophenyl)-2-[[1-[2-[3-(oxan-2-yl)-2-oxopropyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-[2-[3-(oxan-2-yl)-2-oxopropyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is O=C(Cc1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1)CC1CCCCO1.

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

The InChIKey is ZZJAYCPSQROVLT-AKRCKQFNSA-N. The full InChI is InChI=1S/C27H27ClF3N7O4/c28-18-8-6-17(7-9-18)25-35-37(26(41)36(25)14-23(40)27(29,30)31)15-24-33-16-38(34-24)22-5-3-10-32-21(22)13-19(39)12-20-4-1-2-11-42-20/h3,5-10,16,20,23,40H,1-2,4,11-15H2/t20?,23-/m0/s1.

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

5-(4-chlorophenyl)-2-[[1-[2-[3-(oxan-2-yl)-2-oxopropyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 606.01 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[1-[2-[3-(oxan-2-yl)-2-oxopropyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 162261899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).