5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid

C10H10N4O2 — CID 82285356

IUPAC5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccccc1-n1nnc(C(=O)O)c1N
InChIInChI=1S/C10H10N4O2/c1-6-4-2-3-5-7(6)14-9(11)8(10(15)16)12-13-14/h2-5H,11H2,1H3,(H,15,16)
InChIKeyRAJHICGBBMXCKS-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.86
Rot. Bonds2

About 5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid

5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid (PubChem CID 82285356) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid
PubChem CID82285356
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccccc1-n1nnc(C(=O)O)c1N
InChIInChI=1S/C10H10N4O2/c1-6-4-2-3-5-7(6)14-9(11)8(10(15)16)12-13-14/h2-5H,11H2,1H3,(H,15,16)
InChIKeyRAJHICGBBMXCKS-UHFFFAOYSA-N
XLogP0.86
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid (CID 82285356) is 5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid is Cc1ccccc1-n1nnc(C(=O)O)c1N.
What is the InChIKey of 5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is RAJHICGBBMXCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-6-4-2-3-5-7(6)14-9(11)8(10(15)16)12-13-14/h2-5H,11H2,1H3,(H,15,16).
What are the key properties of 5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid?
5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 218.22 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82285356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).