(E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide

C24H25BrClN5O2S — CID 126362680

About (E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide

(E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 126362680) has the molecular formula C24H25BrClN5O2S and a molecular weight of 562.92 g/mol. Its IUPAC name is (E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide
• PubChem CID: 126362680
• Molecular Formula: C24H25BrClN5O2S
• Molecular Weight: 562.92 g/mol
• Exact Mass: 561.06
• IUPAC Name: (E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide
• SMILES: CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C
• InChI: InChI=1S/C24H25BrClN5O2S/c1-4-31-21(13-27-22(32)12-9-17-7-5-6-8-19(17)26)29-30-24(31)34-14-23(33)28-20-11-10-18(25)15(2)16(20)3/h5-12H,4,13-14H2,1-3H3,(H,27,32)(H,28,33)/b12-9+
• InChIKey: JBECZWIWNULDKY-FMIVXFBMSA-N
• XLogP: 5.39
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.92
LogP ≤ 5	5.39
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-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide (CID 126362680) is (E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide is CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C.

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

The InChIKey is JBECZWIWNULDKY-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H25BrClN5O2S/c1-4-31-21(13-27-22(32)12-9-17-7-5-6-8-19(17)26)29-30-24(31)34-14-23(33)28-20-11-10-18(25)15(2)16(20)3/h5-12H,4,13-14H2,1-3H3,(H,27,32)(H,28,33)/b12-9+.

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

(E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 562.92 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 126362680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).