1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid

C18H15N3O2 — CID 82201376

IUPAC1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
SMILESCc1cccc(-n2nnc(C(=O)O)c2/C=C/c2ccccc2)c1
InChIInChI=1S/C18H15N3O2/c1-13-6-5-9-15(12-13)21-16(17(18(22)23)19-20-21)11-10-14-7-3-2-4-8-14/h2-12H,1H3,(H,22,23)/b11-10+
InChIKeyFGAWPSNOAYTKMI-ZHACJKMWSA-N
MW305.34 g/mol
LogP3.44
Rot. Bonds4

About 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid

1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid (PubChem CID 82201376) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
PubChem CID82201376
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
SMILESCc1cccc(-n2nnc(C(=O)O)c2/C=C/c2ccccc2)c1
InChIInChI=1S/C18H15N3O2/c1-13-6-5-9-15(12-13)21-16(17(18(22)23)19-20-21)11-10-14-7-3-2-4-8-14/h2-12H,1H3,(H,22,23)/b11-10+
InChIKeyFGAWPSNOAYTKMI-ZHACJKMWSA-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

5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid
CID 82201380
1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
CID 94940585
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde
CID 82198036
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
CID 82198035
5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 84700386
5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 82201038
5-(2-methoxyphenyl)-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940466
1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 50945152
ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate
CID 164668350
1-(3-methylphenyl)-5-(oxolan-2-yl)triazole-4-carboxylic acid
CID 82201222
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid (CID 82201376) is 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid is Cc1cccc(-n2nnc(C(=O)O)c2/C=C/c2ccccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid?
The InChIKey is FGAWPSNOAYTKMI-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-13-6-5-9-15(12-13)21-16(17(18(22)23)19-20-21)11-10-14-7-3-2-4-8-14/h2-12H,1H3,(H,22,23)/b11-10+.
What are the key properties of 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid?
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-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 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82201376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).