1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine

C25H27ClF4N4 — CID 10119289

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine

1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 10119289) has the molecular formula C25H27ClF4N4 and a molecular weight of 494.96 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine
• PubChem CID: 10119289
• Molecular Formula: C25H27ClF4N4
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.19
• IUPAC Name: 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine
• SMILES: CCCN(c1nc(C)n(-c2ccc(C(F)(F)F)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(C)c(F)c1
• InChI: InChI=1S/C25H27ClF4N4/c1-4-11-33(23(12-17-6-7-17)18-8-5-15(2)21(27)13-18)24-31-16(3)34(32-24)22-10-9-19(14-20(22)26)25(28,29)30/h5,8-10,13-14,17,23H,4,6-7,11-12H2,1-3H3/t23-/m0/s1
• InChIKey: WCZWLULAILAQQZ-QHCPKHFHSA-N
• XLogP: 7.45
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine?

The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine (CID 10119289) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine.

What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine?

The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine is CCCN(c1nc(C)n(-c2ccc(C(F)(F)F)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(C)c(F)c1.

What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine?

The InChIKey is WCZWLULAILAQQZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27ClF4N4/c1-4-11-33(23(12-17-6-7-17)18-8-5-15(2)21(27)13-18)24-31-16(3)34(32-24)22-10-9-19(14-20(22)26)25(28,29)30/h5,8-10,13-14,17,23H,4,6-7,11-12H2,1-3H3/t23-/m0/s1.

What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine?

1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 494.96 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 10119289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).