2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid

C12H9N5O2 — CID 28643076

IUPAC2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cnnc2)cc1-n1cccn1
InChIInChI=1S/C12H9N5O2/c18-12(19)10-3-2-9(16-7-13-14-8-16)6-11(10)17-5-1-4-15-17/h1-8H,(H,18,19)
InChIKeyGIFVDBCQMDMAPL-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.15
Rot. Bonds3

About 2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid

2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid (PubChem CID 28643076) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid
PubChem CID28643076
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cnnc2)cc1-n1cccn1
InChIInChI=1S/C12H9N5O2/c18-12(19)10-3-2-9(16-7-13-14-8-16)6-11(10)17-5-1-4-15-17/h1-8H,(H,18,19)
InChIKeyGIFVDBCQMDMAPL-UHFFFAOYSA-N
XLogP1.15
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid (CID 28643076) is 2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid is O=C(O)c1ccc(-n2cnnc2)cc1-n1cccn1.
What is the InChIKey of 2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is GIFVDBCQMDMAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c18-12(19)10-3-2-9(16-7-13-14-8-16)6-11(10)17-5-1-4-15-17/h1-8H,(H,18,19).
What are the key properties of 2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid?
2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-yl-4-(1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 28643076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).