2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid

C12H13N3O2 — CID 82513022

IUPAC2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid
SMILESCc1nc(C)n(-c2cccc(CC(=O)O)c2)n1
InChIInChI=1S/C12H13N3O2/c1-8-13-9(2)15(14-8)11-5-3-4-10(6-11)7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyUFIFNSLABFPPJM-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.51
Rot. Bonds3

About 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid

2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid (PubChem CID 82513022) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid
PubChem CID82513022
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid
SMILESCc1nc(C)n(-c2cccc(CC(=O)O)c2)n1
InChIInChI=1S/C12H13N3O2/c1-8-13-9(2)15(14-8)11-5-3-4-10(6-11)7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyUFIFNSLABFPPJM-UHFFFAOYSA-N
XLogP1.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]acetic acid
CID 82514135
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920
2-(3-indazol-1-ylphenyl)acetic acid
CID 82513907
2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid
CID 82513528
2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 104500912
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
1-(3-hydroxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 115031139
2-[3-(3-methyl-1,2,4-thiadiazol-5-yl)phenyl]acetic acid
CID 130250837
2-(3-trimethylsilyloxyphenyl)acetic acid
CID 167737399
1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652213

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid (CID 82513022) is 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid is Cc1nc(C)n(-c2cccc(CC(=O)O)c2)n1.
What is the InChIKey of 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid?
The InChIKey is UFIFNSLABFPPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-13-9(2)15(14-8)11-5-3-4-10(6-11)7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid?
2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid has a molecular weight of 231.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid is sourced from PubChem (CID 82513022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).