5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid

C18H17N3O2 — CID 94940495

IUPAC5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2Cc2ccccc2)c(C)c1
InChIInChI=1S/C18H17N3O2/c1-12-8-9-15(13(2)10-12)21-16(17(18(22)23)19-20-21)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyQFUADMLNXWQFQF-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.17
Rot. Bonds4

About 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid

5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid (PubChem CID 94940495) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
PubChem CID94940495
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2Cc2ccccc2)c(C)c1
InChIInChI=1S/C18H17N3O2/c1-12-8-9-15(13(2)10-12)21-16(17(18(22)23)19-20-21)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyQFUADMLNXWQFQF-UHFFFAOYSA-N
XLogP3.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82198564
1-(2,4-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940423
[1-(2,4-dimethylphenyl)-5-(2-phenylethyl)triazol-4-yl]methanol
CID 94938536
5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201306
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
5-benzyl-1-bromotriazole-4-carboxylic acid
CID 156756339
5-ethyl-1-(4-methoxy-2-methylphenyl)triazole-4-carboxylic acid
CID 97036200
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid
CID 82202358
1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 82201268
1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 82757686

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid (CID 94940495) is 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid is Cc1ccc(-n2nnc(C(=O)O)c2Cc2ccccc2)c(C)c1.
What is the InChIKey of 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid?
The InChIKey is QFUADMLNXWQFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-8-9-15(13(2)10-12)21-16(17(18(22)23)19-20-21)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid?
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).