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

C27H36Cl2N4O — CID 22649583

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

1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[1-(4-methylphenyl)butyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 22649583) has the molecular formula C27H36Cl2N4O and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[1-(4-methylphenyl)butyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

• Compound Name: 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[1-(4-methylphenyl)butyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
• PubChem CID: 22649583
• Molecular Formula: C27H36Cl2N4O
• Molecular Weight: 503.52 g/mol
• Exact Mass: 502.23
• IUPAC Name: 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[1-(4-methylphenyl)butyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
• SMILES: CCCC(c1ccc(C)cc1)N(CCC)c1nc(C2CC2)n(-c2cc(C)c(OC)cc2Cl)n1.Cl
• InChI: InChI=1S/C27H35ClN4O.ClH/c1-6-8-23(20-11-9-18(3)10-12-20)31(15-7-2)27-29-26(21-13-14-21)32(30-27)24-16-19(4)25(33-5)17-22(24)28;/h9-12,16-17,21,23H,6-8,13-15H2,1-5H3;1H
• InChIKey: WLUPROPNNPYVQN-UHFFFAOYSA-N
• XLogP: 7.60
• 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	503.52
LogP ≤ 5	7.60
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)-5-cyclopropyl-N-[1-(4-methylphenyl)butyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?

The IUPAC name of 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[1-(4-methylphenyl)butyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (CID 22649583) is 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[1-(4-methylphenyl)butyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

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

The canonical SMILES for 1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[1-(4-methylphenyl)butyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is CCCC(c1ccc(C)cc1)N(CCC)c1nc(C2CC2)n(-c2cc(C)c(OC)cc2Cl)n1.Cl.

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

The InChIKey is WLUPROPNNPYVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O.ClH/c1-6-8-23(20-11-9-18(3)10-12-20)31(15-7-2)27-29-26(21-13-14-21)32(30-27)24-16-19(4)25(33-5)17-22(24)28;/h9-12,16-17,21,23H,6-8,13-15H2,1-5H3;1H.

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

1-(2-chloro-4-methoxy-5-methylphenyl)-5-cyclopropyl-N-[1-(4-methylphenyl)butyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 503.52 g/mol, XLogP of 7.60, 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)-5-cyclopropyl-N-[1-(4-methylphenyl)butyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 22649583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).