3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide

C12H10ClN5O2S — CID 104826727

IUPAC3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)nc1C
InChIInChI=1S/C12H10ClN5O2S/c1-7-8(2)16-17-12(15-7)18-21(19,20)10-4-3-9(6-14)11(13)5-10/h3-5H,1-2H3,(H,15,17,18)
InChIKeyKJTGUAIEDGDTSO-UHFFFAOYSA-N
MW323.77 g/mol
LogP1.81
Rot. Bonds3

About 3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide

3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide (PubChem CID 104826727) has the molecular formula C12H10ClN5O2S and a molecular weight of 323.77 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide
PubChem CID104826727
Molecular FormulaC12H10ClN5O2S
Molecular Weight323.77 g/mol
Exact Mass323.02
IUPAC Name3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)nc1C
InChIInChI=1S/C12H10ClN5O2S/c1-7-8(2)16-17-12(15-7)18-21(19,20)10-4-3-9(6-14)11(13)5-10/h3-5H,1-2H3,(H,15,17,18)
InChIKeyKJTGUAIEDGDTSO-UHFFFAOYSA-N
XLogP1.81
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide
CID 114386803
3-chloro-4-cyano-N-(2,6-dimethyl-3-pyridinyl)benzenesulfonamide
CID 115687718
3-chloro-4-cyano-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 115698046
3-chloro-4-cyano-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 115588612
3-chloro-N-(2-chloro-4-methylphenyl)-4-cyanobenzenesulfonamide
CID 115588624
4-chloro-3-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 75521913
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
3-chloro-4-cyano-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
CID 103737647
3-chloro-N-(2-chlorophenyl)-4-cyanobenzenesulfonamide
CID 47309083
3-chloro-N-(3-chloropyrazin-2-yl)-4-cyanobenzenesulfonamide
CID 102990094
3-chloro-4-cyano-N-(2-methylcyclopentyl)benzenesulfonamide
CID 112689807
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide (CID 104826727) is 3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide is Cc1nnc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)nc1C.
What is the InChIKey of 3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide?
The InChIKey is KJTGUAIEDGDTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O2S/c1-7-8(2)16-17-12(15-7)18-21(19,20)10-4-3-9(6-14)11(13)5-10/h3-5H,1-2H3,(H,15,17,18).
What are the key properties of 3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide?
3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide has a molecular weight of 323.77 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 104826727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).