(E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid

C20H18ClN3O2S — CID 8706103

About (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid

(E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid (PubChem CID 8706103) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid
• PubChem CID: 8706103
• Molecular Formula: C20H18ClN3O2S
• Molecular Weight: 399.90 g/mol
• Exact Mass: 399.08
• IUPAC Name: (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid
• SMILES: CCn1c(S/C(=C/c2ccc(C)cc2)C(=O)O)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C20H18ClN3O2S/c1-3-24-18(15-8-10-16(21)11-9-15)22-23-20(24)27-17(19(25)26)12-14-6-4-13(2)5-7-14/h4-12H,3H2,1-2H3,(H,25,26)/b17-12+
• InChIKey: QKLSQQLFBCOHJE-SFQUDFHCSA-N
• XLogP: 5.14
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.90
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid?

The IUPAC name of (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid (CID 8706103) is (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid.

What is the SMILES notation for (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid?

The canonical SMILES for (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid is CCn1c(S/C(=C/c2ccc(C)cc2)C(=O)O)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid?

The InChIKey is QKLSQQLFBCOHJE-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-3-24-18(15-8-10-16(21)11-9-15)22-23-20(24)27-17(19(25)26)12-14-6-4-13(2)5-7-14/h4-12H,3H2,1-2H3,(H,25,26)/b17-12+.

What are the key properties of (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid?

(E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid has a molecular weight of 399.90 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 8706103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).