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

C25H32ClFN4OS — CID 155568786

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

N-ethyl-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride (PubChem CID 155568786) has the molecular formula C25H32ClFN4OS and a molecular weight of 491.08 g/mol. Its IUPAC name is N-ethyl-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-ethyl-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
• PubChem CID: 155568786
• Molecular Formula: C25H32ClFN4OS
• Molecular Weight: 491.08 g/mol
• Exact Mass: 490.20
• IUPAC Name: N-ethyl-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
• SMILES: CCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OC.Cl
• InChI: InChI=1S/C25H31FN4OS.ClH/c1-4-30(17-19-15-21(19)22-16-20(26)11-12-23(22)31-3)13-8-14-32-25-28-27-24(29(25)2)18-9-6-5-7-10-18;/h5-7,9-12,16,19,21H,4,8,13-15,17H2,1-3H3;1H
• InChIKey: BOGJVSLMJJJHFM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 43.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.08
LogP ≤ 5	5.66
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-ethyl-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride?

The IUPAC name of N-ethyl-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride (CID 155568786) is N-ethyl-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride.

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

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

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

The InChIKey is BOGJVSLMJJJHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4OS.ClH/c1-4-30(17-19-15-21(19)22-16-20(26)11-12-23(22)31-3)13-8-14-32-25-28-27-24(29(25)2)18-9-6-5-7-10-18;/h5-7,9-12,16,19,21H,4,8,13-15,17H2,1-3H3;1H.

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

N-ethyl-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride has a molecular weight of 491.08 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[2-(5-fluoro-2-methoxyphenyl)cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 155568786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).