2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H12N6O2S — CID 64899351

IUPAC2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C11H12N6O2S/c1-17-7-14-16-11(17)6-15-20(18,19)10-3-2-8(5-12)4-9(10)13/h2-4,7,15H,6,13H2,1H3
InChIKeyFJUOAMGXNDXIDU-UHFFFAOYSA-N
MW292.32 g/mol
LogP-0.25
Rot. Bonds4

About 2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 64899351) has the molecular formula C11H12N6O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID64899351
Molecular FormulaC11H12N6O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Name2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C11H12N6O2S/c1-17-7-14-16-11(17)6-15-20(18,19)10-3-2-8(5-12)4-9(10)13/h2-4,7,15H,6,13H2,1H3
InChIKeyFJUOAMGXNDXIDU-UHFFFAOYSA-N
XLogP-0.25
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126178
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965
2-amino-4-cyano-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
CID 64897437
2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332713
2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 64899567
2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64897423
3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 102664408
5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016248
2-[(2-amino-4-cyanophenyl)sulfonylamino]-N-methylacetamide
CID 64899773
2-amino-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115357947
2-amino-4-cyano-N-octylbenzenesulfonamide
CID 115566069

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 64899351) is 2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnnc1CNS(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is FJUOAMGXNDXIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2S/c1-17-7-14-16-11(17)6-15-20(18,19)10-3-2-8(5-12)4-9(10)13/h2-4,7,15H,6,13H2,1H3.
What are the key properties of 2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 292.32 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 64899351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).