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

C11H12N4O2 — CID 104500912

IUPAC2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
SMILESCc1nc(C)n(-c2ccc(C(=O)O)c(N)c2)n1
InChIInChI=1S/C11H12N4O2/c1-6-13-7(2)15(14-6)8-3-4-9(11(16)17)10(12)5-8/h3-5H,12H2,1-2H3,(H,16,17)
InChIKeyFNUXPTAPRKNRLF-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.16
Rot. Bonds2

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

2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid (PubChem CID 104500912) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
PubChem CID104500912
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
SMILESCc1nc(C)n(-c2ccc(C(=O)O)c(N)c2)n1
InChIInChI=1S/C11H12N4O2/c1-6-13-7(2)15(14-6)8-3-4-9(11(16)17)10(12)5-8/h3-5H,12H2,1-2H3,(H,16,17)
InChIKeyFNUXPTAPRKNRLF-UHFFFAOYSA-N
XLogP1.16
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
4-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
CID 59974876
1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 104529170
2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid
CID 82513022
2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile
CID 102624772
2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
CID 61237756
1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone
CID 104529178
N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylphenyl]methyl]ethanamine
CID 62128464
1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652270
2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 104500618
2-amino-4-thiomorpholin-4-ylbenzoic acid
CID 104500038
1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
CID 61348071

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid (CID 104500912) is 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid is Cc1nc(C)n(-c2ccc(C(=O)O)c(N)c2)n1.
What is the InChIKey of 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is FNUXPTAPRKNRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-6-13-7(2)15(14-6)8-3-4-9(11(16)17)10(12)5-8/h3-5H,12H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid?
2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 104500912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).