4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid

C14H9ClN4O2 — CID 162675844

IUPAC4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3cnccc3Cl)nn2)cc1
InChIInChI=1S/C14H9ClN4O2/c15-11-5-6-16-7-13(11)19-8-12(17-18-19)9-1-3-10(4-2-9)14(20)21/h1-8H,(H,20,21)
InChIKeyPDMSDTWGWJGGAQ-UHFFFAOYSA-N
MW300.71 g/mol
LogP2.68
Rot. Bonds3

About 4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid

4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid (PubChem CID 162675844) has the molecular formula C14H9ClN4O2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid
PubChem CID162675844
Molecular FormulaC14H9ClN4O2
Molecular Weight300.71 g/mol
Exact Mass300.04
IUPAC Name4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3cnccc3Cl)nn2)cc1
InChIInChI=1S/C14H9ClN4O2/c15-11-5-6-16-7-13(11)19-8-12(17-18-19)9-1-3-10(4-2-9)14(20)21/h1-8H,(H,20,21)
InChIKeyPDMSDTWGWJGGAQ-UHFFFAOYSA-N
XLogP2.68
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid (CID 162675844) is 4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(-c3cnccc3Cl)nn2)cc1.
What is the InChIKey of 4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid?
The InChIKey is PDMSDTWGWJGGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O2/c15-11-5-6-16-7-13(11)19-8-12(17-18-19)9-1-3-10(4-2-9)14(20)21/h1-8H,(H,20,21).
What are the key properties of 4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid?
4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid has a molecular weight of 300.71 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloro-3-pyridinyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 162675844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).