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

C24H26ClN5O2S — CID 126362971

IUPAC(E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESCCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)NCCc1ccccc1
InChIInChI=1S/C24H26ClN5O2S/c1-2-30-21(16-27-22(31)13-12-19-10-6-7-11-20(19)25)28-29-24(30)33-17-23(32)26-15-14-18-8-4-3-5-9-18/h3-13H,2,14-17H2,1H3,(H,26,32)(H,27,31)/b13-12+
InChIKeyJXVIMGWTGKAVAY-OUKQBFOZSA-N
MW484.03 g/mol
LogP3.73
Rot. Bonds11

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

(E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 126362971) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
PubChem CID126362971
Molecular FormulaC24H26ClN5O2S
Molecular Weight484.03 g/mol
Exact Mass483.15
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESCCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)NCCc1ccccc1
InChIInChI=1S/C24H26ClN5O2S/c1-2-30-21(16-27-22(31)13-12-19-10-6-7-11-20(19)25)28-29-24(30)33-17-23(32)26-15-14-18-8-4-3-5-9-18/h3-13H,2,14-17H2,1H3,(H,26,32)(H,27,31)/b13-12+
InChIKeyJXVIMGWTGKAVAY-OUKQBFOZSA-N
XLogP3.73
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126368618
(E)-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 126357162
3-(2-chlorophenyl)-N-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 3594379
(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
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 17379549
ethyl 2-[[2-[[5-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126365834
3-(2-chlorophenyl)-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 5124978
3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 4315986
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 23406448
3-(2-chlorophenyl)-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 3929352
N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4534349
(E)-3-(2-chlorophenyl)-N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126360170

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 126362971) is (E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)NCCc1ccccc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The InChIKey is JXVIMGWTGKAVAY-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c1-2-30-21(16-27-22(31)13-12-19-10-6-7-11-20(19)25)28-29-24(30)33-17-23(32)26-15-14-18-8-4-3-5-9-18/h3-13H,2,14-17H2,1H3,(H,26,32)(H,27,31)/b13-12+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 484.03 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 126362971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).