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

C24H24ClN5O2S — CID 5124978

IUPAC3-(2-chlorophenyl)-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESC=CCn1c(CNC(=O)C=Cc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H24ClN5O2S/c1-3-14-30-21(15-26-22(31)13-10-18-6-4-5-7-20(18)25)28-29-24(30)33-16-23(32)27-19-11-8-17(2)9-12-19/h3-13H,1,14-16H2,2H3,(H,26,31)(H,27,32)
InChIKeyCOOWKGAJAQDUCI-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.49
Rot. Bonds10

About 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

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 (PubChem CID 5124978) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
PubChem CID5124978
Molecular FormulaC24H24ClN5O2S
Molecular Weight482.01 g/mol
Exact Mass481.13
IUPAC Name3-(2-chlorophenyl)-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESC=CCn1c(CNC(=O)C=Cc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H24ClN5O2S/c1-3-14-30-21(15-26-22(31)13-10-18-6-4-5-7-20(18)25)28-29-24(30)33-16-23(32)27-19-11-8-17(2)9-12-19/h3-13H,1,14-16H2,2H3,(H,26,31)(H,27,32)
InChIKeyCOOWKGAJAQDUCI-UHFFFAOYSA-N
XLogP4.49
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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)-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-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126360170
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
2,4-dichloro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 21379385
(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-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 126368618
2-chloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126362500
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126339682

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(CNC(=O)C=Cc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is COOWKGAJAQDUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c1-3-14-30-21(15-26-22(31)13-10-18-6-4-5-7-20(18)25)28-29-24(30)33-16-23(32)27-19-11-8-17(2)9-12-19/h3-13H,1,14-16H2,2H3,(H,26,31)(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 482.01 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5124978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).