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

C25H30ClFN4O — CID 10300217

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

1-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 10300217) has the molecular formula C25H30ClFN4O and a molecular weight of 456.99 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine
• PubChem CID: 10300217
• Molecular Formula: C25H30ClFN4O
• Molecular Weight: 456.99 g/mol
• Exact Mass: 456.21
• IUPAC Name: 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine
• SMILES: CCCN(c1nc(C)n(-c2cc(C)c(OC)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(F)cc1
• InChI: InChI=1S/C25H30ClFN4O/c1-5-12-30(22(14-18-6-7-18)19-8-10-20(27)11-9-19)25-28-17(3)31(29-25)23-13-16(2)24(32-4)15-21(23)26/h8-11,13,15,18,22H,5-7,12,14H2,1-4H3/t22-/m0/s1
• InChIKey: KRCURMCELPNNTR-QFIPXVFZSA-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-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine?

The IUPAC name of 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine (CID 10300217) is 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine.

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

The canonical SMILES for 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine is CCCN(c1nc(C)n(-c2cc(C)c(OC)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(F)cc1.

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

The InChIKey is KRCURMCELPNNTR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30ClFN4O/c1-5-12-30(22(14-18-6-7-18)19-8-10-20(27)11-9-19)25-28-17(3)31(29-25)23-13-16(2)24(32-4)15-21(23)26/h8-11,13,15,18,22H,5-7,12,14H2,1-4H3/t22-/m0/s1.

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

1-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)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-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 10300217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).