3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine

C17H14N4O2S — CID 139221243

IUPAC3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(S(=O)(=O)C#Cc2ccccc2-c2nncn2N)cc1
InChIInChI=1S/C17H14N4O2S/c1-13-6-8-15(9-7-13)24(22,23)11-10-14-4-2-3-5-16(14)17-20-19-12-21(17)18/h2-9,12H,18H2,1H3
InChIKeyWBWSMYYGHZGLEP-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.75
Rot. Bonds2

About 3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine

3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine (PubChem CID 139221243) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine
PubChem CID139221243
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(S(=O)(=O)C#Cc2ccccc2-c2nncn2N)cc1
InChIInChI=1S/C17H14N4O2S/c1-13-6-8-15(9-7-13)24(22,23)11-10-14-4-2-3-5-16(14)17-20-19-12-21(17)18/h2-9,12H,18H2,1H3
InChIKeyWBWSMYYGHZGLEP-UHFFFAOYSA-N
XLogP1.75
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine (CID 139221243) is 3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine is Cc1ccc(S(=O)(=O)C#Cc2ccccc2-c2nncn2N)cc1.
What is the InChIKey of 3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine?
The InChIKey is WBWSMYYGHZGLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-13-6-8-15(9-7-13)24(22,23)11-10-14-4-2-3-5-16(14)17-20-19-12-21(17)18/h2-9,12H,18H2,1H3.
What are the key properties of 3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine?
3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine has a molecular weight of 338.39 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-methylphenyl)sulfonylethynyl]phenyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 139221243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).