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

C26H33Cl2FN4O — CID 22649578

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

1-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-ethyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 22649578) 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-(4-fluorophenyl)ethyl]-5-ethyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

• Compound Name: 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-ethyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
• PubChem CID: 22649578
• 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-(4-fluorophenyl)ethyl]-5-ethyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
• SMILES: CCCN(c1nc(CC)n(-c2cc(C)c(OC)cc2Cl)n1)C(CC1CC1)c1ccc(F)cc1.Cl
• InChI: InChI=1S/C26H32ClFN4O.ClH/c1-5-13-31(22(15-18-7-8-18)19-9-11-20(28)12-10-19)26-29-25(6-2)32(30-26)23-14-17(3)24(33-4)16-21(23)27;/h9-12,14,16,18,22H,5-8,13,15H2,1-4H3;1H
• InChIKey: BQCIXLNVDJYSHI-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	7.12
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-(4-fluorophenyl)ethyl]-5-ethyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride?

The IUPAC name of 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-ethyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride (CID 22649578) is 1-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-ethyl-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-(4-fluorophenyl)ethyl]-5-ethyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride?

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

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

The InChIKey is BQCIXLNVDJYSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4O.ClH/c1-5-13-31(22(15-18-7-8-18)19-9-11-20(28)12-10-19)26-29-25(6-2)32(30-26)23-14-17(3)24(33-4)16-21(23)27;/h9-12,14,16,18,22H,5-8,13,15H2,1-4H3;1H.

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

1-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-ethyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 507.48 g/mol, XLogP of 7.12, 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)-N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-5-ethyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 22649578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).