(E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid

C19H16ClN3O3S — CID 8706090

IUPAC(E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
SMILESCCn1c(S/C(=C/c2cccc(O)c2)C(=O)O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3S/c1-2-23-17(13-6-8-14(20)9-7-13)21-22-19(23)27-16(18(25)26)11-12-4-3-5-15(24)10-12/h3-11,24H,2H2,1H3,(H,25,26)/b16-11+
InChIKeyHBXZZDLNIZZGKT-LFIBNONCSA-N
MW401.88 g/mol
LogP4.54
Rot. Bonds6

About (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid

(E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid (PubChem CID 8706090) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
PubChem CID8706090
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name(E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
SMILESCCn1c(S/C(=C/c2cccc(O)c2)C(=O)O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3S/c1-2-23-17(13-6-8-14(20)9-7-13)21-22-19(23)27-16(18(25)26)11-12-4-3-5-15(24)10-12/h3-11,24H,2H2,1H3,(H,25,26)/b16-11+
InChIKeyHBXZZDLNIZZGKT-LFIBNONCSA-N
XLogP4.54
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
4-[(E)-2-carboxy-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethenyl]phenolate
CID 54716090
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134997
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55418652
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 1135996
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
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
2-phenoxyethyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18270560
(3-cyanophenyl)methyl 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7836813

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid (CID 8706090) is (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid is CCn1c(S/C(=C/c2cccc(O)c2)C(=O)O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is HBXZZDLNIZZGKT-LFIBNONCSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-2-23-17(13-6-8-14(20)9-7-13)21-22-19(23)27-16(18(25)26)11-12-4-3-5-15(24)10-12/h3-11,24H,2H2,1H3,(H,25,26)/b16-11+.
What are the key properties of (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid?
(E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 401.88 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 8706090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).