4-(1-pyridin-3-yltriazol-4-yl)benzoic acid

C14H10N4O2 — CID 155560403

IUPAC4-(1-pyridin-3-yltriazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1
InChIInChI=1S/C14H10N4O2/c19-14(20)11-5-3-10(4-6-11)13-9-18(17-16-13)12-2-1-7-15-8-12/h1-9H,(H,19,20)
InChIKeyCALAFEGXXZJBTB-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.03
Rot. Bonds3

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

4-(1-pyridin-3-yltriazol-4-yl)benzoic acid (PubChem CID 155560403) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-(1-pyridin-3-yltriazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-pyridin-3-yltriazol-4-yl)benzoic acid
PubChem CID155560403
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name4-(1-pyridin-3-yltriazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1
InChIInChI=1S/C14H10N4O2/c19-14(20)11-5-3-10(4-6-11)13-9-18(17-16-13)12-2-1-7-15-8-12/h1-9H,(H,19,20)
InChIKeyCALAFEGXXZJBTB-UHFFFAOYSA-N
XLogP2.03
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-pyridin-3-yltriazol-4-yl)benzoic acid?
The IUPAC name of 4-(1-pyridin-3-yltriazol-4-yl)benzoic acid (CID 155560403) is 4-(1-pyridin-3-yltriazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(1-pyridin-3-yltriazol-4-yl)benzoic acid?
The canonical SMILES for 4-(1-pyridin-3-yltriazol-4-yl)benzoic acid is O=C(O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1.
What is the InChIKey of 4-(1-pyridin-3-yltriazol-4-yl)benzoic acid?
The InChIKey is CALAFEGXXZJBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c19-14(20)11-5-3-10(4-6-11)13-9-18(17-16-13)12-2-1-7-15-8-12/h1-9H,(H,19,20).
What are the key properties of 4-(1-pyridin-3-yltriazol-4-yl)benzoic acid?
4-(1-pyridin-3-yltriazol-4-yl)benzoic acid has a molecular weight of 266.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-pyridin-3-yltriazol-4-yl)benzoic acid is sourced from PubChem (CID 155560403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).