3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol

C15H21ClN4OS — CID 40953231

About 3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol

3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol (PubChem CID 40953231) has the molecular formula C15H21ClN4OS and a molecular weight of 340.88 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
• PubChem CID: 40953231
• Molecular Formula: C15H21ClN4OS
• Molecular Weight: 340.88 g/mol
• Exact Mass: 340.11
• IUPAC Name: 3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
• SMILES: C[C@@H](c1nnc(SCCCO)n1-c1ccc(Cl)cc1)N(C)C
• InChI: InChI=1S/C15H21ClN4OS/c1-11(19(2)3)14-17-18-15(22-10-4-9-21)20(14)13-7-5-12(16)6-8-13/h5-8,11,21H,4,9-10H2,1-3H3/t11-/m0/s1
• InChIKey: XXQWMDXNXULXLH-NSHDSACASA-N
• XLogP: 3.02
• TPSA: 54.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.88
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
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-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?

The IUPAC name of 3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol (CID 40953231) is 3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol.

What is the SMILES notation for 3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?

The canonical SMILES for 3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol is C[C@@H](c1nnc(SCCCO)n1-c1ccc(Cl)cc1)N(C)C.

What is the InChIKey of 3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?

The InChIKey is XXQWMDXNXULXLH-NSHDSACASA-N. The full InChI is InChI=1S/C15H21ClN4OS/c1-11(19(2)3)14-17-18-15(22-10-4-9-21)20(14)13-7-5-12(16)6-8-13/h5-8,11,21H,4,9-10H2,1-3H3/t11-/m0/s1.

What are the key properties of 3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol?

3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol has a molecular weight of 340.88 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 40953231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).