5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid

C10H9ClN4O2 — CID 82298279

IUPAC5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid
SMILESCc1c(Cl)cccc1-n1nnc(C(=O)O)c1N
InChIInChI=1S/C10H9ClN4O2/c1-5-6(11)3-2-4-7(5)15-9(12)8(10(16)17)13-14-15/h2-4H,12H2,1H3,(H,16,17)
InChIKeyNTEORPVWYYAXMJ-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.51
Rot. Bonds2

About 5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid

5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid (PubChem CID 82298279) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is 5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid
PubChem CID82298279
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid
SMILESCc1c(Cl)cccc1-n1nnc(C(=O)O)c1N
InChIInChI=1S/C10H9ClN4O2/c1-5-6(11)3-2-4-7(5)15-9(12)8(10(16)17)13-14-15/h2-4H,12H2,1H3,(H,16,17)
InChIKeyNTEORPVWYYAXMJ-UHFFFAOYSA-N
XLogP1.51
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 43142139
5-amino-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82285356
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671078
1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid
CID 82201401
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 94940605
2-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671444
ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710
3-(3-chloro-2-methylphenyl)-5-pyridin-2-yltriazol-4-amine
CID 82370168
1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82196367
1-[1-(2,3-dichlorophenyl)-5-methyltriazol-4-yl]ethanone
CID 540378
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671235

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid (CID 82298279) is 5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid is Cc1c(Cl)cccc1-n1nnc(C(=O)O)c1N.
What is the InChIKey of 5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is NTEORPVWYYAXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c1-5-6(11)3-2-4-7(5)15-9(12)8(10(16)17)13-14-15/h2-4H,12H2,1H3,(H,16,17).
What are the key properties of 5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid?
5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 252.66 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82298279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).