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

C24H23Cl2N5O3S — CID 4534349

IUPACN-[[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
SMILESC=CCn1c(CNC(=O)C=Cc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C24H23Cl2N5O3S/c1-3-12-31-21(14-27-22(32)11-8-16-6-4-5-7-18(16)26)29-30-24(31)35-15-23(33)28-19-13-17(25)9-10-20(19)34-2/h3-11,13H,1,12,14-15H2,2H3,(H,27,32)(H,28,33)
InChIKeyNZNYVHYSUZHLGR-UHFFFAOYSA-N
MW532.45 g/mol
LogP4.84
Rot. Bonds11

About 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

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 (PubChem CID 4534349) has the molecular formula C24H23Cl2N5O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID4534349
Molecular FormulaC24H23Cl2N5O3S
Molecular Weight532.45 g/mol
Exact Mass531.09
IUPAC NameN-[[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
SMILESC=CCn1c(CNC(=O)C=Cc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C24H23Cl2N5O3S/c1-3-12-31-21(14-27-22(32)11-8-16-6-4-5-7-18(16)26)29-30-24(31)35-15-23(33)28-19-13-17(25)9-10-20(19)34-2/h3-11,13H,1,12,14-15H2,2H3,(H,27,32)(H,28,33)
InChIKeyNZNYVHYSUZHLGR-UHFFFAOYSA-N
XLogP4.84
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
4-chloro-N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126359976
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)-3-(3,4-dimethoxyphenyl)-N-[[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6291248
N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5152581
N-[[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4276790
(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
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632548
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302900
N-(5-chloro-2-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301113
N-[[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(CNC(=O)C=Cc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of 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?
The InChIKey is NZNYVHYSUZHLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O3S/c1-3-12-31-21(14-27-22(32)11-8-16-6-4-5-7-18(16)26)29-30-24(31)35-15-23(33)28-19-13-17(25)9-10-20(19)34-2/h3-11,13H,1,12,14-15H2,2H3,(H,27,32)(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 532.45 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4534349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).