5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid

C18H15N3O2 — CID 82201380

IUPAC5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid
SMILESCc1ccc(/C=C/c2c(C(=O)O)nnn2-c2ccccc2)cc1
InChIInChI=1S/C18H15N3O2/c1-13-7-9-14(10-8-13)11-12-16-17(18(22)23)19-20-21(16)15-5-3-2-4-6-15/h2-12H,1H3,(H,22,23)/b12-11+
InChIKeyXTHUVTIWWSETCH-VAWYXSNFSA-N
MW305.34 g/mol
LogP3.44
Rot. Bonds4

About 5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid

5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid (PubChem CID 82201380) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid
PubChem CID82201380
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid
SMILESCc1ccc(/C=C/c2c(C(=O)O)nnn2-c2ccccc2)cc1
InChIInChI=1S/C18H15N3O2/c1-13-7-9-14(10-8-13)11-12-16-17(18(22)23)19-20-21(16)15-5-3-2-4-6-15/h2-12H,1H3,(H,22,23)/b12-11+
InChIKeyXTHUVTIWWSETCH-VAWYXSNFSA-N
XLogP3.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
CID 82201376
1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
CID 94940585
1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid
CID 82205268
ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate
CID 164668350
1-phenyltriazole-4,5-dicarboxylic acid
CID 555209
[1-(4-methylphenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazol-4-yl]methanamine
CID 82199235
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde
CID 82198036
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
CID 94937649
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
CID 82198035
1-(4-ethylphenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbonitrile
CID 94938483

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid?
The IUPAC name of 5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid (CID 82201380) is 5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid is Cc1ccc(/C=C/c2c(C(=O)O)nnn2-c2ccccc2)cc1.
What is the InChIKey of 5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid?
The InChIKey is XTHUVTIWWSETCH-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-13-7-9-14(10-8-13)11-12-16-17(18(22)23)19-20-21(16)15-5-3-2-4-6-15/h2-12H,1H3,(H,22,23)/b12-11+.
What are the key properties of 5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid?
5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid has a molecular weight of 305.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 82201380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).