3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid

C11H11N3O2 — CID 63942671

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
SMILESCc1nc(C)n(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C11H11N3O2/c1-7-12-8(2)14(13-7)10-5-3-4-9(6-10)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyDSOGDKXVLAAEIQ-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.58
Rot. Bonds2

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid

3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid (PubChem CID 63942671) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
PubChem CID63942671
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
SMILESCc1nc(C)n(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C11H11N3O2/c1-7-12-8(2)14(13-7)10-5-3-4-9(6-10)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyDSOGDKXVLAAEIQ-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid
CID 82513022
2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 104500912
3-(3,5-diethylpyrazol-1-yl)benzoic acid
CID 82695411
1-(3-hydroxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 115031139
3-(4-methylimidazol-1-yl)benzoic acid
CID 82512349
3-(5-methylimidazol-1-yl)benzoic acid
CID 82512347
1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652213
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid
CID 141473865
3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid
CID 82590947
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56876667
3-(5-amino-6-methylbenzotriazol-2-yl)benzoic acid
CID 28690756

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid (CID 63942671) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid is Cc1nc(C)n(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is DSOGDKXVLAAEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-12-8(2)14(13-7)10-5-3-4-9(6-10)11(15)16/h3-6H,1-2H3,(H,15,16).
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 63942671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).