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

C24H28Cl3FN4O — CID 10118526

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

N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 10118526) has the molecular formula C24H28Cl3FN4O and a molecular weight of 513.87 g/mol. Its IUPAC name is N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine;hydrochloride
• PubChem CID: 10118526
• Molecular Formula: C24H28Cl3FN4O
• Molecular Weight: 513.87 g/mol
• Exact Mass: 512.13
• IUPAC Name: N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine;hydrochloride
• SMILES: CCCN(c1nc(COC)n(-c2ccc(Cl)cc2Cl)n1)C(CC1CC1)c1ccc(F)cc1.Cl
• InChI: InChI=1S/C24H27Cl2FN4O.ClH/c1-3-12-30(22(13-16-4-5-16)17-6-9-19(27)10-7-17)24-28-23(15-32-2)31(29-24)21-11-8-18(25)14-20(21)26;/h6-11,14,16,22H,3-5,12-13,15H2,1-2H3;1H
• InChIKey: IVMWPMNCYQEPFS-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.87
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine;hydrochloride (CID 10118526) is N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

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

The canonical SMILES for N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine;hydrochloride is CCCN(c1nc(COC)n(-c2ccc(Cl)cc2Cl)n1)C(CC1CC1)c1ccc(F)cc1.Cl.

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

The InChIKey is IVMWPMNCYQEPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN4O.ClH/c1-3-12-30(22(13-16-4-5-16)17-6-9-19(27)10-7-17)24-28-23(15-32-2)31(29-24)21-11-8-18(25)14-20(21)26;/h6-11,14,16,22H,3-5,12-13,15H2,1-2H3;1H.

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

N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 513.87 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyclopropyl-1-(4-fluorophenyl)ethyl]-1-(2,4-dichlorophenyl)-5-(methoxymethyl)-N-propyl-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 10118526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).