4-(triazol-1-yl)benzoic acid

C9H7N3O2 — CID 22628045

IUPAC4-(triazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H,(H,13,14)
InChIKeyJTHKCLWGWCRWRN-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.97
Rot. Bonds2

About 4-(triazol-1-yl)benzoic acid

4-(triazol-1-yl)benzoic acid (PubChem CID 22628045) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-(triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(triazol-1-yl)benzoic acid
PubChem CID22628045
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name4-(triazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H,(H,13,14)
InChIKeyJTHKCLWGWCRWRN-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 4-(triazol-1-yl)benzoic acid?
The IUPAC name of 4-(triazol-1-yl)benzoic acid (CID 22628045) is 4-(triazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(triazol-1-yl)benzoic acid?
The canonical SMILES for 4-(triazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2ccnn2)cc1.
What is the InChIKey of 4-(triazol-1-yl)benzoic acid?
The InChIKey is JTHKCLWGWCRWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H,(H,13,14).
What are the key properties of 4-(triazol-1-yl)benzoic acid?
4-(triazol-1-yl)benzoic 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 4-(triazol-1-yl)benzoic acid is sourced from PubChem (CID 22628045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).