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

C26H33Cl2FN4O — CID 22649595

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

1-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 22649595) has the molecular formula C26H33Cl2FN4O and a molecular weight of 507.48 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

• Compound Name: 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
• PubChem CID: 22649595
• Molecular Formula: C26H33Cl2FN4O
• Molecular Weight: 507.48 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
• SMILES: CCCN(c1nc(C)n(-c2cc(C)c(OC)cc2Cl)n1)C(CC1CC1)c1ccc(C)c(F)c1.Cl
• InChI: InChI=1S/C26H32ClFN4O.ClH/c1-6-11-31(23(13-19-8-9-19)20-10-7-16(2)22(28)14-20)26-29-18(4)32(30-26)24-12-17(3)25(33-5)15-21(24)27;/h7,10,12,14-15,19,23H,6,8-9,11,13H2,1-5H3;1H
• InChIKey: MPPGXEYBOMGQIC-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	7.17
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-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride?

The IUPAC name of 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride (CID 22649595) is 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

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

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

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

The InChIKey is MPPGXEYBOMGQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4O.ClH/c1-6-11-31(23(13-19-8-9-19)20-10-7-16(2)22(28)14-20)26-29-18(4)32(30-26)24-12-17(3)25(33-5)15-21(24)27;/h7,10,12,14-15,19,23H,6,8-9,11,13H2,1-5H3;1H.

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

1-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 507.48 g/mol, XLogP of 7.17, 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-[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 22649595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).