3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide

C11H11F2N5O2S — CID 107343922

IUPAC3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(F)c(N)c2F)nc1C
InChIInChI=1S/C11H11F2N5O2S/c1-5-6(2)16-17-11(15-5)18-21(19,20)8-4-3-7(12)10(14)9(8)13/h3-4H,14H2,1-2H3,(H,15,17,18)
InChIKeyIKJJKCQXUTVZOW-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.15
Rot. Bonds3

About 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide

3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide (PubChem CID 107343922) has the molecular formula C11H11F2N5O2S and a molecular weight of 315.31 g/mol. Its IUPAC name is 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide
PubChem CID107343922
Molecular FormulaC11H11F2N5O2S
Molecular Weight315.31 g/mol
Exact Mass315.06
IUPAC Name3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(F)c(N)c2F)nc1C
InChIInChI=1S/C11H11F2N5O2S/c1-5-6(2)16-17-11(15-5)18-21(19,20)8-4-3-7(12)10(14)9(8)13/h3-4H,14H2,1-2H3,(H,15,17,18)
InChIKeyIKJJKCQXUTVZOW-UHFFFAOYSA-N
XLogP1.15
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-fluorobenzenesulfonamide
CID 114386821
4-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-fluorobenzenesulfonamide
CID 114386828
5-(aminomethyl)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-fluorobenzenesulfonamide
CID 106082976
4-bromo-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-fluorobenzenesulfonamide
CID 114389118
4-amino-2-bromo-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide
CID 114386867
3-amino-2,4-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 107343891
4-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)pyridine-3-sulfonamide
CID 114389263
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzenesulfonamide
CID 104826733
2-(aminomethyl)-N-(5,6-dimethyl-1,2,4-triazin-3-yl)thiophene-3-sulfonamide
CID 106082978
3-amino-2,4-difluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 107343103
3-amino-N-(3,5-difluorophenyl)-2,4-difluorobenzenesulfonamide
CID 107343056
3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-ethylpyrazole-4-sulfonamide
CID 114386852

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide (CID 107343922) is 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide is Cc1nnc(NS(=O)(=O)c2ccc(F)c(N)c2F)nc1C.
What is the InChIKey of 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide?
The InChIKey is IKJJKCQXUTVZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5O2S/c1-5-6(2)16-17-11(15-5)18-21(19,20)8-4-3-7(12)10(14)9(8)13/h3-4H,14H2,1-2H3,(H,15,17,18).
What are the key properties of 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide?
3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide has a molecular weight of 315.31 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 107343922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).