5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid

C13H11N5O2S — CID 82220764

IUPAC5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2-c2nccs2)cc1N
InChIInChI=1S/C13H11N5O2S/c1-7-2-3-8(6-9(7)14)11-10(12(19)20)16-17-18(11)13-15-4-5-21-13/h2-6H,14H2,1H3,(H,19,20)
InChIKeyGSKMXOATLFECKQ-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.98
Rot. Bonds3

About 5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid

5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid (PubChem CID 82220764) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
PubChem CID82220764
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2-c2nccs2)cc1N
InChIInChI=1S/C13H11N5O2S/c1-7-2-3-8(6-9(7)14)11-10(12(19)20)16-17-18(11)13-15-4-5-21-13/h2-6H,14H2,1H3,(H,19,20)
InChIKeyGSKMXOATLFECKQ-UHFFFAOYSA-N
XLogP1.98
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid (CID 82220764) is 5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid is Cc1ccc(-c2c(C(=O)O)nnn2-c2nccs2)cc1N.
What is the InChIKey of 5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid?
The InChIKey is GSKMXOATLFECKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c1-7-2-3-8(6-9(7)14)11-10(12(19)20)16-17-18(11)13-15-4-5-21-13/h2-6H,14H2,1H3,(H,19,20).
What are the key properties of 5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid?
5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid has a molecular weight of 301.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82220764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).