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

C12H13N3O3 — CID 82826501

IUPAC2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
SMILESCc1c(OCc2ncnn2C)cccc1C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8-9(12(16)17)4-3-5-10(8)18-6-11-13-7-14-15(11)2/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyIDBSODIPDMOZOX-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.40
Rot. Bonds4

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

2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid (PubChem CID 82826501) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
PubChem CID82826501
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
SMILESCc1c(OCc2ncnn2C)cccc1C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8-9(12(16)17)4-3-5-10(8)18-6-11-13-7-14-15(11)2/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyIDBSODIPDMOZOX-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-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-2-methylbenzoic acid
CID 82826423
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-2-methylbenzoic acid
CID 82827217
3-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid
CID 82827132
3-(furan-3-ylmethoxy)-2-methylbenzoic acid
CID 83171984
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 82827376
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid
CID 82826727
3-[(3,4-dimethylphenyl)methoxy]-2-methylbenzoic acid
CID 82826882
5-amino-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide
CID 106956246
3-(cyanomethoxy)-2-methylbenzoic acid
CID 82829849
2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 65416219
(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 107699544

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The IUPAC name of 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid (CID 82826501) is 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The canonical SMILES for 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid is Cc1c(OCc2ncnn2C)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
The InChIKey is IDBSODIPDMOZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-9(12(16)17)4-3-5-10(8)18-6-11-13-7-14-15(11)2/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid?
2-methyl-3-[(2-methyl-1,2,4-triazol-3-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 2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 82826501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).