3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid

C15H11ClN4O2 — CID 21097292

IUPAC3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cc(-c2ccc(Cl)nc2)nn1
InChIInChI=1S/C15H11ClN4O2/c1-9-2-3-10(15(21)22)6-13(9)20-8-12(18-19-20)11-4-5-14(16)17-7-11/h2-8H,1H3,(H,21,22)
InChIKeyQYWWTKKGAANUIR-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.99
Rot. Bonds3

About 3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid

3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid (PubChem CID 21097292) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid
PubChem CID21097292
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cc(-c2ccc(Cl)nc2)nn1
InChIInChI=1S/C15H11ClN4O2/c1-9-2-3-10(15(21)22)6-13(9)20-8-12(18-19-20)11-4-5-14(16)17-7-11/h2-8H,1H3,(H,21,22)
InChIKeyQYWWTKKGAANUIR-UHFFFAOYSA-N
XLogP2.99
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid (CID 21097292) is 3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1cc(-c2ccc(Cl)nc2)nn1.
What is the InChIKey of 3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid?
The InChIKey is QYWWTKKGAANUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c1-9-2-3-10(15(21)22)6-13(9)20-8-12(18-19-20)11-4-5-14(16)17-7-11/h2-8H,1H3,(H,21,22).
What are the key properties of 3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid?
3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid has a molecular weight of 314.73 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloro-3-pyridinyl)triazol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 21097292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).