2-methyl-3-(3-methyltriazol-4-yl)benzoic acid

C11H11N3O2 — CID 114689445

IUPAC2-methyl-3-(3-methyltriazol-4-yl)benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cnnn1C
InChIInChI=1S/C11H11N3O2/c1-7-8(10-6-12-13-14(10)2)4-3-5-9(7)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyDOJQMCOIFMUCEX-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.49
Rot. Bonds2

About 2-methyl-3-(3-methyltriazol-4-yl)benzoic acid

2-methyl-3-(3-methyltriazol-4-yl)benzoic acid (PubChem CID 114689445) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-methyl-3-(3-methyltriazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyltriazol-4-yl)benzoic acid
PubChem CID114689445
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-methyl-3-(3-methyltriazol-4-yl)benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cnnn1C
InChIInChI=1S/C11H11N3O2/c1-7-8(10-6-12-13-14(10)2)4-3-5-9(7)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyDOJQMCOIFMUCEX-UHFFFAOYSA-N
XLogP1.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-methyl-3-(3-methyl-1,2-oxazol-5-yl)benzoic acid
CID 140993965
3-(1-butylpyrazol-4-yl)-2-methylbenzoic acid
CID 171362105
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
5-(3-methyltriazol-4-yl)furan-2-carboxylic acid
CID 114689460
2-chloro-3-(1,5-dimethylpyrazol-4-yl)benzoic acid
CID 163208344
3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid
CID 157377441
3-(2,3-dichlorophenyl)-2-methylbenzoic acid
CID 53227646
3-(2-fluoro-3-hydroxyphenyl)-2-methylbenzoic acid
CID 90271210
2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid
CID 115503084

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyltriazol-4-yl)benzoic acid?
The IUPAC name of 2-methyl-3-(3-methyltriazol-4-yl)benzoic acid (CID 114689445) is 2-methyl-3-(3-methyltriazol-4-yl)benzoic acid.
What is the SMILES notation for 2-methyl-3-(3-methyltriazol-4-yl)benzoic acid?
The canonical SMILES for 2-methyl-3-(3-methyltriazol-4-yl)benzoic acid is Cc1c(C(=O)O)cccc1-c1cnnn1C.
What is the InChIKey of 2-methyl-3-(3-methyltriazol-4-yl)benzoic acid?
The InChIKey is DOJQMCOIFMUCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-8(10-6-12-13-14(10)2)4-3-5-9(7)11(15)16/h3-6H,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(3-methyltriazol-4-yl)benzoic acid?
2-methyl-3-(3-methyltriazol-4-yl)benzoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyltriazol-4-yl)benzoic acid is sourced from PubChem (CID 114689445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).