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

C24H28Cl3FN4 — CID 10163829

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

N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 10163829) has the molecular formula C24H28Cl3FN4 and a molecular weight of 497.87 g/mol. Its IUPAC name is N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
• PubChem CID: 10163829
• Molecular Formula: C24H28Cl3FN4
• Molecular Weight: 497.87 g/mol
• Exact Mass: 496.14
• IUPAC Name: N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
• SMILES: CCCN(c1nc(C)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](CC1CC1)c1ccc(C)c(F)c1.Cl
• InChI: InChI=1S/C24H27Cl2FN4.ClH/c1-4-11-30(23(12-17-6-7-17)18-8-5-15(2)21(27)13-18)24-28-16(3)31(29-24)22-10-9-19(25)14-20(22)26;/h5,8-10,13-14,17,23H,4,6-7,11-12H2,1-3H3;1H/t23-;/m0./s1
• InChIKey: PJNGKNDDDJBUFI-BQAIUKQQSA-N
• XLogP: 7.51
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.87
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride (CID 10163829) is N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

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

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

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

The InChIKey is PJNGKNDDDJBUFI-BQAIUKQQSA-N. The full InChI is InChI=1S/C24H27Cl2FN4.ClH/c1-4-11-30(23(12-17-6-7-17)18-8-5-15(2)21(27)13-18)24-28-16(3)31(29-24)22-10-9-19(25)14-20(22)26;/h5,8-10,13-14,17,23H,4,6-7,11-12H2,1-3H3;1H/t23-;/m0./s1.

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

N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 497.87 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-1-(2,4-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 10163829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).