1-phenyltriazole-4-carboxylic acid

C9H7N3O2 — CID 555194

IUPAC1-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C9H7N3O2/c13-9(14)8-6-12(11-10-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)
InChIKeyIVDBIFHDJPMBFG-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.97
Rot. Bonds2

About 1-phenyltriazole-4-carboxylic acid

1-phenyltriazole-4-carboxylic acid (PubChem CID 555194) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 1-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-phenyltriazole-4-carboxylic acid
PubChem CID555194
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name1-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C9H7N3O2/c13-9(14)8-6-12(11-10-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)
InChIKeyIVDBIFHDJPMBFG-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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Related Compounds

5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxylic acid
CID 115990
1-phenyl-1H-1,2,3-triazole-4-carbaldehyde
CID 1478602
(1-phenyl-1H-1,2,3-triazol-4-yl)methanol
CID 708707
2-phenyl-2H-1,2,3-triazole-4-carboxylic acid
CID 762277
1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carbaldehyde
CID 11206299
1-benzyl-1H-1,2,3-triazole-4-carboxylic acid
CID 16227790
2-(1-phenyl-1H-1,2,3-triazol-4-yl)propan-2-ol
CID 71594942
1-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 43363487
1-phenyl-1H-1,2,3-triazole-5-carboxylic acid
CID 2801750
Cgp-47292
CID 10014469
1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 22425357
1-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 44454552

Frequently Asked Questions

What is the IUPAC name of 1-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-phenyltriazole-4-carboxylic acid (CID 555194) is 1-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-phenyltriazole-4-carboxylic acid is O=C(O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 1-phenyltriazole-4-carboxylic acid?
The InChIKey is IVDBIFHDJPMBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-9(14)8-6-12(11-10-8)7-4-2-1-3-5-7/h1-6H,(H,13,14).
What are the key properties of 1-phenyltriazole-4-carboxylic acid?
1-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 1-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 555194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).