1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid

C12H8ClN3O4 — CID 141175778

IUPAC1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid
SMILESO=C(O)/C=C/c1cc(Cl)ccc1-n1cc(C(=O)O)nn1
InChIInChI=1S/C12H8ClN3O4/c13-8-2-3-10(7(5-8)1-4-11(17)18)16-6-9(12(19)20)14-15-16/h1-6H,(H,17,18)(H,19,20)/b4-1+
InChIKeyQNQCEVAJKXPMDC-DAFODLJHSA-N
MW293.67 g/mol
LogP1.72
Rot. Bonds4

About 1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid

1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid (PubChem CID 141175778) has the molecular formula C12H8ClN3O4 and a molecular weight of 293.67 g/mol. Its IUPAC name is 1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid
PubChem CID141175778
Molecular FormulaC12H8ClN3O4
Molecular Weight293.67 g/mol
Exact Mass293.02
IUPAC Name1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid
SMILESO=C(O)/C=C/c1cc(Cl)ccc1-n1cc(C(=O)O)nn1
InChIInChI=1S/C12H8ClN3O4/c13-8-2-3-10(7(5-8)1-4-11(17)18)16-6-9(12(19)20)14-15-16/h1-6H,(H,17,18)(H,19,20)/b4-1+
InChIKeyQNQCEVAJKXPMDC-DAFODLJHSA-N
XLogP1.72
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]prop-2-enoic acid
CID 114858757
1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid
CID 107626200
1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid
CID 43347403
[1-(4-chloro-2-hydroxyphenyl)triazol-4-yl]-phenylmethanone
CID 86296299
(E)-3-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 54909501
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid
CID 103480414
(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
CID 114858083
(E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid
CID 114858237
(E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
CID 102884967
(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
CID 106315582

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid (CID 141175778) is 1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid is O=C(O)/C=C/c1cc(Cl)ccc1-n1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid?
The InChIKey is QNQCEVAJKXPMDC-DAFODLJHSA-N. The full InChI is InChI=1S/C12H8ClN3O4/c13-8-2-3-10(7(5-8)1-4-11(17)18)16-6-9(12(19)20)14-15-16/h1-6H,(H,17,18)(H,19,20)/b4-1+.
What are the key properties of 1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid?
1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid has a molecular weight of 293.67 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 141175778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).