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

C28H34ClFN4O — CID 10143334

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

1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-N-propyl-1,2,4-triazol-3-amine (PubChem CID 10143334) has the molecular formula C28H34ClFN4O and a molecular weight of 497.06 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-N-propyl-1,2,4-triazol-3-amine
• PubChem CID: 10143334
• Molecular Formula: C28H34ClFN4O
• Molecular Weight: 497.06 g/mol
• Exact Mass: 496.24
• IUPAC Name: 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-N-propyl-1,2,4-triazol-3-amine
• SMILES: CCCN(c1nc(C2CC2)n(-c2cc(C)c(OC)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(C)c(F)c1
• InChI: InChI=1S/C28H34ClFN4O/c1-5-12-33(24(14-19-7-8-19)21-9-6-17(2)23(30)15-21)28-31-27(20-10-11-20)34(32-28)25-13-18(3)26(35-4)16-22(25)29/h6,9,13,15-16,19-20,24H,5,7-8,10-12,14H2,1-4H3/t24-/m0/s1
• InChIKey: FCODCHMQALWLTD-DEOSSOPVSA-N
• XLogP: 7.32
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.06
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-N-propyl-1,2,4-triazol-3-amine (CID 10143334) is 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-N-propyl-1,2,4-triazol-3-amine.

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

The canonical SMILES for 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-N-propyl-1,2,4-triazol-3-amine is CCCN(c1nc(C2CC2)n(-c2cc(C)c(OC)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(C)c(F)c1.

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

The InChIKey is FCODCHMQALWLTD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34ClFN4O/c1-5-12-33(24(14-19-7-8-19)21-9-6-17(2)23(30)15-21)28-31-27(20-10-11-20)34(32-28)25-13-18(3)26(35-4)16-22(25)29/h6,9,13,15-16,19-20,24H,5,7-8,10-12,14H2,1-4H3/t24-/m0/s1.

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

1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 497.06 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 10143334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).