3-methoxy-2-(triazol-1-yl)benzoic acid

C10H9N3O3 — CID 67086877

IUPAC3-methoxy-2-(triazol-1-yl)benzoic acid
SMILESCOc1cccc(C(=O)O)c1-n1ccnn1
InChIInChI=1S/C10H9N3O3/c1-16-8-4-2-3-7(10(14)15)9(8)13-6-5-11-12-13/h2-6H,1H3,(H,14,15)
InChIKeyPCQPABMNCWPYDY-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.97
Rot. Bonds3

About 3-methoxy-2-(triazol-1-yl)benzoic acid

3-methoxy-2-(triazol-1-yl)benzoic acid (PubChem CID 67086877) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 3-methoxy-2-(triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-2-(triazol-1-yl)benzoic acid
PubChem CID67086877
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name3-methoxy-2-(triazol-1-yl)benzoic acid
SMILESCOc1cccc(C(=O)O)c1-n1ccnn1
InChIInChI=1S/C10H9N3O3/c1-16-8-4-2-3-7(10(14)15)9(8)13-6-5-11-12-13/h2-6H,1H3,(H,14,15)
InChIKeyPCQPABMNCWPYDY-UHFFFAOYSA-N
XLogP0.97
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(triazol-1-yl)benzoic acid?
The IUPAC name of 3-methoxy-2-(triazol-1-yl)benzoic acid (CID 67086877) is 3-methoxy-2-(triazol-1-yl)benzoic acid.
What is the SMILES notation for 3-methoxy-2-(triazol-1-yl)benzoic acid?
The canonical SMILES for 3-methoxy-2-(triazol-1-yl)benzoic acid is COc1cccc(C(=O)O)c1-n1ccnn1.
What is the InChIKey of 3-methoxy-2-(triazol-1-yl)benzoic acid?
The InChIKey is PCQPABMNCWPYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-16-8-4-2-3-7(10(14)15)9(8)13-6-5-11-12-13/h2-6H,1H3,(H,14,15).
What are the key properties of 3-methoxy-2-(triazol-1-yl)benzoic acid?
3-methoxy-2-(triazol-1-yl)benzoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(triazol-1-yl)benzoic acid is sourced from PubChem (CID 67086877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).