3-phenyltriazole-4-carboxylic acid

C9H7N3O2 — CID 2801750

IUPAC3-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccccc1
InChIInChI=1S/C9H7N3O2/c13-9(14)8-6-10-11-12(8)7-4-2-1-3-5-7/h1-6H,(H,13,14)
InChIKeyWGNBQRMKJSODLB-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.97
Rot. Bonds2

About 3-phenyltriazole-4-carboxylic acid

3-phenyltriazole-4-carboxylic acid (PubChem CID 2801750) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-phenyltriazole-4-carboxylic acid
PubChem CID2801750
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name3-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccccc1
InChIInChI=1S/C9H7N3O2/c13-9(14)8-6-10-11-12(8)7-4-2-1-3-5-7/h1-6H,(H,13,14)
InChIKeyWGNBQRMKJSODLB-UHFFFAOYSA-N
XLogP0.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyltriazole-4-carboxylic acid?
The IUPAC name of 3-phenyltriazole-4-carboxylic acid (CID 2801750) is 3-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 3-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 3-phenyltriazole-4-carboxylic acid is O=C(O)c1cnnn1-c1ccccc1.
What is the InChIKey of 3-phenyltriazole-4-carboxylic acid?
The InChIKey is WGNBQRMKJSODLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-9(14)8-6-10-11-12(8)7-4-2-1-3-5-7/h1-6H,(H,13,14).
What are the key properties of 3-phenyltriazole-4-carboxylic acid?
3-phenyltriazole-4-carboxylic acid has a molecular weight of 189.17 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 2801750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).