3-ethyl-4-(triazol-1-yl)benzoic acid

C11H11N3O2 — CID 84682606

IUPAC3-ethyl-4-(triazol-1-yl)benzoic acid
SMILESCCc1cc(C(=O)O)ccc1-n1ccnn1
InChIInChI=1S/C11H11N3O2/c1-2-8-7-9(11(15)16)3-4-10(8)14-6-5-12-13-14/h3-7H,2H2,1H3,(H,15,16)
InChIKeyPJRDENHSJOMDJT-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.53
Rot. Bonds3

About 3-ethyl-4-(triazol-1-yl)benzoic acid

3-ethyl-4-(triazol-1-yl)benzoic acid (PubChem CID 84682606) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-ethyl-4-(triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-ethyl-4-(triazol-1-yl)benzoic acid
PubChem CID84682606
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-ethyl-4-(triazol-1-yl)benzoic acid
SMILESCCc1cc(C(=O)O)ccc1-n1ccnn1
InChIInChI=1S/C11H11N3O2/c1-2-8-7-9(11(15)16)3-4-10(8)14-6-5-12-13-14/h3-7H,2H2,1H3,(H,15,16)
InChIKeyPJRDENHSJOMDJT-UHFFFAOYSA-N
XLogP1.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(triazol-1-yl)benzoic acid?
The IUPAC name of 3-ethyl-4-(triazol-1-yl)benzoic acid (CID 84682606) is 3-ethyl-4-(triazol-1-yl)benzoic acid.
What is the SMILES notation for 3-ethyl-4-(triazol-1-yl)benzoic acid?
The canonical SMILES for 3-ethyl-4-(triazol-1-yl)benzoic acid is CCc1cc(C(=O)O)ccc1-n1ccnn1.
What is the InChIKey of 3-ethyl-4-(triazol-1-yl)benzoic acid?
The InChIKey is PJRDENHSJOMDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-8-7-9(11(15)16)3-4-10(8)14-6-5-12-13-14/h3-7H,2H2,1H3,(H,15,16).
What are the key properties of 3-ethyl-4-(triazol-1-yl)benzoic acid?
3-ethyl-4-(triazol-1-yl)benzoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(triazol-1-yl)benzoic acid is sourced from PubChem (CID 84682606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).