3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride

C13H16ClF3N4OS — CID 154906282

About 3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride

3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride (PubChem CID 154906282) has the molecular formula C13H16ClF3N4OS and a molecular weight of 368.81 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride.

Molecular Properties

• Compound Name: 3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride
• PubChem CID: 154906282
• Molecular Formula: C13H16ClF3N4OS
• Molecular Weight: 368.81 g/mol
• Exact Mass: 368.07
• IUPAC Name: 3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride
• SMILES: Cl.NCc1nnc(SCCCO)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C13H15F3N4OS.ClH/c14-13(15,16)9-3-1-4-10(7-9)20-11(8-17)18-19-12(20)22-6-2-5-21;/h1,3-4,7,21H,2,5-6,8,17H2;1H
• InChIKey: IBVRSBCUDXCVDG-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 76.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.81
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
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 3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride?

The IUPAC name of 3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride (CID 154906282) is 3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride.

What is the SMILES notation for 3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride?

The canonical SMILES for 3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride is Cl.NCc1nnc(SCCCO)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride?

The InChIKey is IBVRSBCUDXCVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4OS.ClH/c14-13(15,16)9-3-1-4-10(7-9)20-11(8-17)18-19-12(20)22-6-2-5-21;/h1,3-4,7,21H,2,5-6,8,17H2;1H.

What are the key properties of 3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride?

3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride has a molecular weight of 368.81 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 154906282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).