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

C26H34ClFN4OS — CID 155516236

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

N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropan-1-amine;hydrochloride (PubChem CID 155516236) has the molecular formula C26H34ClFN4OS and a molecular weight of 505.10 g/mol. Its IUPAC name is N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropan-1-amine;hydrochloride
• PubChem CID: 155516236
• Molecular Formula: C26H34ClFN4OS
• Molecular Weight: 505.10 g/mol
• Exact Mass: 504.21
• IUPAC Name: N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropan-1-amine;hydrochloride
• SMILES: CCCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OC.Cl
• InChI: InChI=1S/C26H33FN4OS.ClH/c1-4-13-31(18-20-16-22(20)23-17-21(27)11-12-24(23)32-3)14-8-15-33-26-29-28-25(30(26)2)19-9-6-5-7-10-19;/h5-7,9-12,17,20,22H,4,8,13-16,18H2,1-3H3;1H
• InChIKey: AFOBSLRUWBFFIX-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 43.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.10
LogP ≤ 5	6.05
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]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropan-1-amine;hydrochloride?

The IUPAC name of N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropan-1-amine;hydrochloride (CID 155516236) is N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropan-1-amine;hydrochloride.

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

The canonical SMILES for N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropan-1-amine;hydrochloride is CCCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OC.Cl.

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

The InChIKey is AFOBSLRUWBFFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4OS.ClH/c1-4-13-31(18-20-16-22(20)23-17-21(27)11-12-24(23)32-3)14-8-15-33-26-29-28-25(30(26)2)19-9-6-5-7-10-19;/h5-7,9-12,17,20,22H,4,8,13-16,18H2,1-3H3;1H.

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

N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropan-1-amine;hydrochloride has a molecular weight of 505.10 g/mol, XLogP of 6.05, 12 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]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpropan-1-amine;hydrochloride is sourced from PubChem (CID 155516236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).