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

C25H30ClFN4O — CID 10278233

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

1-(2-chloro-4-methoxyphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 10278233) has the molecular formula C25H30ClFN4O and a molecular weight of 456.99 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxyphenyl)-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-methoxyphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine
• PubChem CID: 10278233
• Molecular Formula: C25H30ClFN4O
• Molecular Weight: 456.99 g/mol
• Exact Mass: 456.21
• IUPAC Name: 1-(2-chloro-4-methoxyphenyl)-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(OC)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(C)c(F)c1
• InChI: InChI=1S/C25H30ClFN4O/c1-5-12-30(24(13-18-7-8-18)19-9-6-16(2)22(27)14-19)25-28-17(3)31(29-25)23-11-10-20(32-4)15-21(23)26/h6,9-11,14-15,18,24H,5,7-8,12-13H2,1-4H3/t24-/m0/s1
• InChIKey: HWJHBHUQJOMMFP-DEOSSOPVSA-N
• XLogP: 6.44
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.99
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methoxyphenyl)-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-methoxyphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine (CID 10278233) is 1-(2-chloro-4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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(OC)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(C)c(F)c1.

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

The InChIKey is HWJHBHUQJOMMFP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H30ClFN4O/c1-5-12-30(24(13-18-7-8-18)19-9-6-16(2)22(27)14-19)25-28-17(3)31(29-25)23-11-10-20(32-4)15-21(23)26/h6,9-11,14-15,18,24H,5,7-8,12-13H2,1-4H3/t24-/m0/s1.

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

1-(2-chloro-4-methoxyphenyl)-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 456.99 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-methoxyphenyl)-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 10278233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).