(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

C14H15N3O4S — CID 936473

IUPAC(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C(/Sc2n[nH]c(C)n2)C(=O)O)cc1OC
InChIInChI=1S/C14H15N3O4S/c1-8-15-14(17-16-8)22-12(13(18)19)7-9-4-5-10(20-2)11(6-9)21-3/h4-7H,1-3H3,(H,18,19)(H,15,16,17)/b12-7+
InChIKeyWQCLCLYSSQOLME-KPKJPENVSA-N
MW321.36 g/mol
LogP2.35
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 936473) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID936473
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C(/Sc2n[nH]c(C)n2)C(=O)O)cc1OC
InChIInChI=1S/C14H15N3O4S/c1-8-15-14(17-16-8)22-12(13(18)19)7-9-4-5-10(20-2)11(6-9)21-3/h4-7H,1-3H3,(H,18,19)(H,15,16,17)/b12-7+
InChIKeyWQCLCLYSSQOLME-KPKJPENVSA-N
XLogP2.35
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.35
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

2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54725599
3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 933873
(Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 5422053
3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 1382108
(Z)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706422
(Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126195077
(Z)-2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 124661994
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 124662100
(E)-3-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 9033406
(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126198520
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate
CID 54716100

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 936473) is (E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is COc1ccc(/C=C(/Sc2n[nH]c(C)n2)C(=O)O)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is WQCLCLYSSQOLME-KPKJPENVSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-8-15-14(17-16-8)22-12(13(18)19)7-9-4-5-10(20-2)11(6-9)21-3/h4-7H,1-3H3,(H,18,19)(H,15,16,17)/b12-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 321.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 936473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).