5-amino-2-phenyltriazole-4-carboxylic acid

C9H8N4O2 — CID 609219

IUPAC5-amino-2-phenyltriazole-4-carboxylic acid
SMILESNc1nn(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C9H8N4O2/c10-8-7(9(14)15)11-13(12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12)(H,14,15)
InChIKeyJBZRUGXIAJOSDU-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.55
Rot. Bonds2

About 5-amino-2-phenyltriazole-4-carboxylic acid

5-amino-2-phenyltriazole-4-carboxylic acid (PubChem CID 609219) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 5-amino-2-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-phenyltriazole-4-carboxylic acid
PubChem CID609219
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name5-amino-2-phenyltriazole-4-carboxylic acid
SMILESNc1nn(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C9H8N4O2/c10-8-7(9(14)15)11-13(12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12)(H,14,15)
InChIKeyJBZRUGXIAJOSDU-UHFFFAOYSA-N
XLogP0.55
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-phenyltriazole-4-carboxylic acid?
The IUPAC name of 5-amino-2-phenyltriazole-4-carboxylic acid (CID 609219) is 5-amino-2-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-2-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 5-amino-2-phenyltriazole-4-carboxylic acid is Nc1nn(-c2ccccc2)nc1C(=O)O.
What is the InChIKey of 5-amino-2-phenyltriazole-4-carboxylic acid?
The InChIKey is JBZRUGXIAJOSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c10-8-7(9(14)15)11-13(12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12)(H,14,15).
What are the key properties of 5-amino-2-phenyltriazole-4-carboxylic acid?
5-amino-2-phenyltriazole-4-carboxylic acid has a molecular weight of 204.19 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 609219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).