3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one

C19H16ClN3O2S — CID 5215816

About 3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one

3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one (PubChem CID 5215816) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

• Compound Name: 3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one
• PubChem CID: 5215816
• Molecular Formula: C19H16ClN3O2S
• Molecular Weight: 385.88 g/mol
• Exact Mass: 385.07
• IUPAC Name: 3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one
• SMILES: CC(=O)C(Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)=C(C)O
• InChI: InChI=1S/C19H16ClN3O2S/c1-12(24)17(13(2)25)26-19-22-21-18(14-8-10-15(20)11-9-14)23(19)16-6-4-3-5-7-16/h3-11,24H,1-2H3
• InChIKey: NWBKGYDCPMJLKQ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.88
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one?

The IUPAC name of 3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one (CID 5215816) is 3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one.

What is the SMILES notation for 3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one?

The canonical SMILES for 3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one is CC(=O)C(Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)=C(C)O.

What is the InChIKey of 3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one?

The InChIKey is NWBKGYDCPMJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-12(24)17(13(2)25)26-19-22-21-18(14-8-10-15(20)11-9-14)23(19)16-6-4-3-5-7-16/h3-11,24H,1-2H3.

What are the key properties of 3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one?

3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one has a molecular weight of 385.88 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 5215816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).