3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid

C16H14N4O2 — CID 21097296

IUPAC3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)cc(-n2cc(-c3cccnc3)nn2)c1C
InChIInChI=1S/C16H14N4O2/c1-10-6-13(16(21)22)7-15(11(10)2)20-9-14(18-19-20)12-4-3-5-17-8-12/h3-9H,1-2H3,(H,21,22)
InChIKeyUUYNULYBJSBUQE-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.64
Rot. Bonds3

About 3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid

3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid (PubChem CID 21097296) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid
PubChem CID21097296
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)cc(-n2cc(-c3cccnc3)nn2)c1C
InChIInChI=1S/C16H14N4O2/c1-10-6-13(16(21)22)7-15(11(10)2)20-9-14(18-19-20)12-4-3-5-17-8-12/h3-9H,1-2H3,(H,21,22)
InChIKeyUUYNULYBJSBUQE-UHFFFAOYSA-N
XLogP2.64
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid (CID 21097296) is 3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid is Cc1cc(C(=O)O)cc(-n2cc(-c3cccnc3)nn2)c1C.
What is the InChIKey of 3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid?
The InChIKey is UUYNULYBJSBUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-10-6-13(16(21)22)7-15(11(10)2)20-9-14(18-19-20)12-4-3-5-17-8-12/h3-9H,1-2H3,(H,21,22).
What are the key properties of 3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid?
3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid is sourced from PubChem (CID 21097296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).