(E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide

C28H27N5O2S — CID 1345213

About (E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide

(E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide (PubChem CID 1345213) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is (E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide
• PubChem CID: 1345213
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: (E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)/C=C/c4ccccc4)c3)n2C)c(C)c1
• InChI: InChI=1S/C28H27N5O2S/c1-19-12-14-24(20(2)16-19)30-26(35)18-36-28-32-31-27(33(28)3)22-10-7-11-23(17-22)29-25(34)15-13-21-8-5-4-6-9-21/h4-17H,18H2,1-3H3,(H,29,34)(H,30,35)/b15-13+
• InChIKey: WYIFRMPUTMAEPZ-FYWRMAATSA-N
• XLogP: 5.48
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide (CID 1345213) is (E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide is Cc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)/C=C/c4ccccc4)c3)n2C)c(C)c1.

What is the InChIKey of (E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide?

The InChIKey is WYIFRMPUTMAEPZ-FYWRMAATSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-19-12-14-24(20(2)16-19)30-26(35)18-36-28-32-31-27(33(28)3)22-10-7-11-23(17-22)29-25(34)15-13-21-8-5-4-6-9-21/h4-17H,18H2,1-3H3,(H,29,34)(H,30,35)/b15-13+.

What are the key properties of (E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide?

(E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 497.62 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1345213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).