(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

C23H24ClN5O2S — CID 126360170

IUPAC(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
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)c1
InChIInChI=1S/C23H24ClN5O2S/c1-15-10-16(2)12-18(11-15)26-22(31)14-32-23-28-27-20(29(23)3)13-25-21(30)9-8-17-6-4-5-7-19(17)24/h4-12H,13-14H2,1-3H3,(H,25,30)(H,26,31)/b9-8+
InChIKeyAKUMAHYOTORCRN-CMDGGOBGSA-N
MW470.00 g/mol
LogP4.15
Rot. Bonds8

About (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

(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 (PubChem CID 126360170) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126360170
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC Name(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
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)c1
InChIInChI=1S/C23H24ClN5O2S/c1-15-10-16(2)12-18(11-15)26-22(31)14-32-23-28-27-20(29(23)3)13-25-21(30)9-8-17-6-4-5-7-19(17)24/h4-12H,13-14H2,1-3H3,(H,25,30)(H,26,31)/b9-8+
InChIKeyAKUMAHYOTORCRN-CMDGGOBGSA-N
XLogP4.15
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 54.15
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-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 4563134
(E)-3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6150927
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
(E)-3-(2-chlorophenyl)-N-[[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126346776
(E)-3-(2-chlorophenyl)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6311037
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
(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
(E)-3-(2-chlorophenyl)-N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126359724
ethyl 2-[[2-[[5-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126370652
3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 3950060
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)c1.
What is the InChIKey of (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?
The InChIKey is AKUMAHYOTORCRN-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-15-10-16(2)12-18(11-15)26-22(31)14-32-23-28-27-20(29(23)3)13-25-21(30)9-8-17-6-4-5-7-19(17)24/h4-12H,13-14H2,1-3H3,(H,25,30)(H,26,31)/b9-8+.
What are the key properties of (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?
(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 has a molecular weight of 470.00 g/mol, XLogP of 4.15, 8 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-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 126360170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).