1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid

C12H14N4O2S — CID 61317824

IUPAC1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCc1cc(N)ccc1SCCn1cc(C(=O)O)nn1
InChIInChI=1S/C12H14N4O2S/c1-8-6-9(13)2-3-11(8)19-5-4-16-7-10(12(17)18)14-15-16/h2-3,6-7H,4-5,13H2,1H3,(H,17,18)
InChIKeyNYQOEYCXAMBMEH-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.66
Rot. Bonds5

About 1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 61317824) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID61317824
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCc1cc(N)ccc1SCCn1cc(C(=O)O)nn1
InChIInChI=1S/C12H14N4O2S/c1-8-6-9(13)2-3-11(8)19-5-4-16-7-10(12(17)18)14-15-16/h2-3,6-7H,4-5,13H2,1H3,(H,17,18)
InChIKeyNYQOEYCXAMBMEH-UHFFFAOYSA-N
XLogP1.66
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid (CID 61317824) is 1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid is Cc1cc(N)ccc1SCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is NYQOEYCXAMBMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8-6-9(13)2-3-11(8)19-5-4-16-7-10(12(17)18)14-15-16/h2-3,6-7H,4-5,13H2,1H3,(H,17,18).
What are the key properties of 1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 278.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61317824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).