4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate

C19H15ClN3O3S- — CID 54716090

IUPAC4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate
SMILESCCn1c(S/C(=C/c2ccc([O-])cc2)C(=O)O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3S/c1-2-23-17(13-5-7-14(20)8-6-13)21-22-19(23)27-16(18(25)26)11-12-3-9-15(24)10-4-12/h3-11,24H,2H2,1H3,(H,25,26)/p-1/b16-11+
InChIKeyBCWXTSMYPDYFMY-LFIBNONCSA-M
MW400.87 g/mol
LogP3.91
Rot. Bonds6

About 4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate

4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate (PubChem CID 54716090) has the molecular formula C19H15ClN3O3S- and a molecular weight of 400.87 g/mol. Its IUPAC name is 4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate.

Molecular Properties

Compound Name4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate
PubChem CID54716090
Molecular FormulaC19H15ClN3O3S-
Molecular Weight400.87 g/mol
Exact Mass400.05
IUPAC Name4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate
SMILESCCn1c(S/C(=C/c2ccc([O-])cc2)C(=O)O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3S/c1-2-23-17(13-5-7-14(20)8-6-13)21-22-19(23)27-16(18(25)26)11-12-3-9-15(24)10-4-12/h3-11,24H,2H2,1H3,(H,25,26)/p-1/b16-11+
InChIKeyBCWXTSMYPDYFMY-LFIBNONCSA-M
XLogP3.91
TPSA91.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate 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

(E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)prop-2-enoic acid
CID 8706103
(E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
CID 8706090
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134997
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide
CID 6866837
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
CID 6867555
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3917147
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2615994
N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 42978169
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 46620010
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate?
The IUPAC name of 4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate (CID 54716090) is 4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate.
What is the SMILES notation for 4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate?
The canonical SMILES for 4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate is CCn1c(S/C(=C/c2ccc([O-])cc2)C(=O)O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate?
The InChIKey is BCWXTSMYPDYFMY-LFIBNONCSA-M. The full InChI is InChI=1S/C19H16ClN3O3S/c1-2-23-17(13-5-7-14(20)8-6-13)21-22-19(23)27-16(18(25)26)11-12-3-9-15(24)10-4-12/h3-11,24H,2H2,1H3,(H,25,26)/p-1/b16-11+.
What are the key properties of 4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate?
4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate has a molecular weight of 400.87 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate is sourced from PubChem (CID 54716090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).