4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline

C14H12N4O2S — CID 24778118

IUPAC4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)c2ccc(-n3cnnc3)cc2)cc1
InChIInChI=1S/C14H12N4O2S/c15-11-1-5-13(6-2-11)21(19,20)14-7-3-12(4-8-14)18-9-16-17-10-18/h1-10H,15H2
InChIKeyWJSSYKKIRFKMPD-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.68
Rot. Bonds3

About 4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline

4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline (PubChem CID 24778118) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline.

Molecular Properties

Compound Name4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline
PubChem CID24778118
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)c2ccc(-n3cnnc3)cc2)cc1
InChIInChI=1S/C14H12N4O2S/c15-11-1-5-13(6-2-11)21(19,20)14-7-3-12(4-8-14)18-9-16-17-10-18/h1-10H,15H2
InChIKeyWJSSYKKIRFKMPD-UHFFFAOYSA-N
XLogP1.68
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
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 4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline?
The IUPAC name of 4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline (CID 24778118) is 4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline.
What is the SMILES notation for 4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline?
The canonical SMILES for 4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline is Nc1ccc(S(=O)(=O)c2ccc(-n3cnnc3)cc2)cc1.
What is the InChIKey of 4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline?
The InChIKey is WJSSYKKIRFKMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c15-11-1-5-13(6-2-11)21(19,20)14-7-3-12(4-8-14)18-9-16-17-10-18/h1-10H,15H2.
What are the key properties of 4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline?
4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline has a molecular weight of 300.34 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2,4-triazol-4-yl)phenyl]sulfonylaniline is sourced from PubChem (CID 24778118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).