N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride

C24H30ClFN4OS — CID 155539557

About N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride

N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride (PubChem CID 155539557) has the molecular formula C24H30ClFN4OS and a molecular weight of 477.05 g/mol. Its IUPAC name is N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
• PubChem CID: 155539557
• Molecular Formula: C24H30ClFN4OS
• Molecular Weight: 477.05 g/mol
• Exact Mass: 476.18
• IUPAC Name: N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
• SMILES: COc1ccc(F)cc1C1CC1CN(C)CCCSc1nnc(-c2ccccc2)n1C.Cl
• InChI: InChI=1S/C24H29FN4OS.ClH/c1-28(16-18-14-20(18)21-15-19(25)10-11-22(21)30-3)12-7-13-31-24-27-26-23(29(24)2)17-8-5-4-6-9-17;/h4-6,8-11,15,18,20H,7,12-14,16H2,1-3H3;1H
• InChIKey: WPBGQWOUJGQJTR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 43.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.05
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?

The IUPAC name of N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride (CID 155539557) is N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride.

What is the SMILES notation for N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?

The canonical SMILES for N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride is COc1ccc(F)cc1C1CC1CN(C)CCCSc1nnc(-c2ccccc2)n1C.Cl.

What is the InChIKey of N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?

The InChIKey is WPBGQWOUJGQJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4OS.ClH/c1-28(16-18-14-20(18)21-15-19(25)10-11-22(21)30-3)12-7-13-31-24-27-26-23(29(24)2)17-8-5-4-6-9-17;/h4-6,8-11,15,18,20H,7,12-14,16H2,1-3H3;1H.

What are the key properties of N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?

N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride has a molecular weight of 477.05 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-N-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 155539557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).