2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid

C16H14N4O2 — CID 141122727

IUPAC2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid
SMILESCc1cc(-n2cc(-c3cccnc3)nn2)cc(C(=O)O)c1C
InChIInChI=1S/C16H14N4O2/c1-10-6-13(7-14(11(10)2)16(21)22)20-9-15(18-19-20)12-4-3-5-17-8-12/h3-9H,1-2H3,(H,21,22)
InChIKeyWKVAUHLWQPBMFO-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.64
Rot. Bonds3

About 2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid

2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid (PubChem CID 141122727) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid
PubChem CID141122727
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid
SMILESCc1cc(-n2cc(-c3cccnc3)nn2)cc(C(=O)O)c1C
InChIInChI=1S/C16H14N4O2/c1-10-6-13(7-14(11(10)2)16(21)22)20-9-15(18-19-20)12-4-3-5-17-8-12/h3-9H,1-2H3,(H,21,22)
InChIKeyWKVAUHLWQPBMFO-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 2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid?
The IUPAC name of 2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid (CID 141122727) is 2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid?
The canonical SMILES for 2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid is Cc1cc(-n2cc(-c3cccnc3)nn2)cc(C(=O)O)c1C.
What is the InChIKey of 2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid?
The InChIKey is WKVAUHLWQPBMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-10-6-13(7-14(11(10)2)16(21)22)20-9-15(18-19-20)12-4-3-5-17-8-12/h3-9H,1-2H3,(H,21,22).
What are the key properties of 2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid?
2,3-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 2,3-dimethyl-5-(4-pyridin-3-yltriazol-1-yl)benzoic acid is sourced from PubChem (CID 141122727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).