4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid

C10H9N3O2 — CID 83881402

IUPAC4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(-n2cnnc2C(=O)O)cc1
InChIInChI=1S/C10H9N3O2/c1-7-2-4-8(5-3-7)13-6-11-12-9(13)10(14)15/h2-6H,1H3,(H,14,15)
InChIKeyYZZMILIHTIALLD-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.27
Rot. Bonds2

About 4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid

4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 83881402) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID83881402
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(-n2cnnc2C(=O)O)cc1
InChIInChI=1S/C10H9N3O2/c1-7-2-4-8(5-3-7)13-6-11-12-9(13)10(14)15/h2-6H,1H3,(H,14,15)
InChIKeyYZZMILIHTIALLD-UHFFFAOYSA-N
XLogP1.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-phenyl-1,2,4-triazol-3-yl)ethanone
CID 83383500
4-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 83883043
4-(4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 141415330
4-(3-ethyl-1,2,4-triazol-4-yl)benzoic acid
CID 82512656
[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 139034447
2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)benzoic acid
CID 82513342
3-methyl-2-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoic acid
CID 119136976
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperidin-1-yl)ethanone
CID 39581526
N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride
CID 72716180
5-methyl-2-(4-methylphenyl)triazole-4-carboxylic acid
CID 1476841
ethane;1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 144636542
2-methyl-N'-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]propanehydrazide
CID 39909514

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 83881402) is 4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid is Cc1ccc(-n2cnnc2C(=O)O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is YZZMILIHTIALLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-7-2-4-8(5-3-7)13-6-11-12-9(13)10(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 203.20 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 83881402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).