3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid

C12H13N3O3 — CID 107040940

IUPAC3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
SMILESCc1cccc(C(=O)O)c1OCc1cn(C)nn1
InChIInChI=1S/C12H13N3O3/c1-8-4-3-5-10(12(16)17)11(8)18-7-9-6-15(2)14-13-9/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyGIJXHGIKAQUNRL-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.40
Rot. Bonds4

About 3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid

3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid (PubChem CID 107040940) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
PubChem CID107040940
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
SMILESCc1cccc(C(=O)O)c1OCc1cn(C)nn1
InChIInChI=1S/C12H13N3O3/c1-8-4-3-5-10(12(16)17)11(8)18-7-9-6-15(2)14-13-9/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyGIJXHGIKAQUNRL-UHFFFAOYSA-N
XLogP1.40
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 54929892
2-[(2-tert-butyl-1,3-thiazol-4-yl)methoxy]-3-methylbenzoic acid
CID 60911184
5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 113437332
1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid
CID 107043944
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzoic acid
CID 60911444
(E)-3-[3-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044193
2-[(3,4-dichlorophenyl)methoxy]-3-methylbenzoic acid
CID 63463861
2-heptoxy-3-methylbenzoic acid
CID 54560597
2-[(1-methyltriazol-4-yl)methoxy]-5-sulfamoylbenzoic acid
CID 107044349
1-methyl-4-(naphthalen-1-yloxymethyl)triazole
CID 102499478
1-methyl-4-[(3-methylphenoxy)methyl]triazole
CID 103866173
3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid
CID 60911050

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid (CID 107040940) is 3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid is Cc1cccc(C(=O)O)c1OCc1cn(C)nn1.
What is the InChIKey of 3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid?
The InChIKey is GIJXHGIKAQUNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-4-3-5-10(12(16)17)11(8)18-7-9-6-15(2)14-13-9/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid?
3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 107040940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).