4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid

C21H15ClN4O2 — CID 162651693

IUPAC4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCc1cc(-c2ccc(Cl)cc2)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C21H15ClN4O2/c1-13-10-18(14-6-8-17(22)9-7-14)23-11-20(13)26-12-19(24-25-26)15-2-4-16(5-3-15)21(27)28/h2-12H,1H3,(H,27,28)
InChIKeyHFUCAENUISESCI-UHFFFAOYSA-N
MW390.83 g/mol
LogP4.66
Rot. Bonds4

About 4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid

4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid (PubChem CID 162651693) has the molecular formula C21H15ClN4O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is 4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
PubChem CID162651693
Molecular FormulaC21H15ClN4O2
Molecular Weight390.83 g/mol
Exact Mass390.09
IUPAC Name4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCc1cc(-c2ccc(Cl)cc2)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C21H15ClN4O2/c1-13-10-18(14-6-8-17(22)9-7-14)23-11-20(13)26-12-19(24-25-26)15-2-4-16(5-3-15)21(27)28/h2-12H,1H3,(H,27,28)
InChIKeyHFUCAENUISESCI-UHFFFAOYSA-N
XLogP4.66
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid (CID 162651693) is 4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid is Cc1cc(-c2ccc(Cl)cc2)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
The InChIKey is HFUCAENUISESCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2/c1-13-10-18(14-6-8-17(22)9-7-14)23-11-20(13)26-12-19(24-25-26)15-2-4-16(5-3-15)21(27)28/h2-12H,1H3,(H,27,28).
What are the key properties of 4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid has a molecular weight of 390.83 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(4-chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 162651693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).