5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde

C25H19ClF6N4O2 — CID 174764419

About 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde

5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde (PubChem CID 174764419) has the molecular formula C25H19ClF6N4O2 and a molecular weight of 556.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde
• PubChem CID: 174764419
• Molecular Formula: C25H19ClF6N4O2
• Molecular Weight: 556.89 g/mol
• Exact Mass: 556.11
• IUPAC Name: 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde
• SMILES: O=CC1N(Cc2ccnc(-c3ccccc3C(F)(F)F)c2)N=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F
• InChI: InChI=1S/C25H19ClF6N4O2/c26-17-7-5-16(6-8-17)23-34-36(22(14-37)35(23)13-21(38)25(30,31)32)12-15-9-10-33-20(11-15)18-3-1-2-4-19(18)24(27,28)29/h1-11,14,21-22,38H,12-13H2/t21-,22?/m0/s1
• InChIKey: IOBFJDFUPTWBJW-HMTLIYDFSA-N
• XLogP: 5.35
• TPSA: 69.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.89
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde?

The IUPAC name of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde (CID 174764419) is 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde?

The canonical SMILES for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde is O=CC1N(Cc2ccnc(-c3ccccc3C(F)(F)F)c2)N=C(c2ccc(Cl)cc2)N1C[C@H](O)C(F)(F)F.

What is the InChIKey of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde?

The InChIKey is IOBFJDFUPTWBJW-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H19ClF6N4O2/c26-17-7-5-16(6-8-17)23-34-36(22(14-37)35(23)13-21(38)25(30,31)32)12-15-9-10-33-20(11-15)18-3-1-2-4-19(18)24(27,28)29/h1-11,14,21-22,38H,12-13H2/t21-,22?/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde?

5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde has a molecular weight of 556.89 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2-[[2-[2-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-3H-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 174764419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).