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

C11H12ClN5O2S — CID 114386803

IUPAC3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(Cl)c(N)c2)nc1C
InChIInChI=1S/C11H12ClN5O2S/c1-6-7(2)15-16-11(14-6)17-20(18,19)8-3-4-9(12)10(13)5-8/h3-5H,13H2,1-2H3,(H,14,16,17)
InChIKeyMBKXRQXJXXUBBZ-UHFFFAOYSA-N
MW313.77 g/mol
LogP1.52
Rot. Bonds3

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

3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide (PubChem CID 114386803) has the molecular formula C11H12ClN5O2S and a molecular weight of 313.77 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide
PubChem CID114386803
Molecular FormulaC11H12ClN5O2S
Molecular Weight313.77 g/mol
Exact Mass313.04
IUPAC Name3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(Cl)c(N)c2)nc1C
InChIInChI=1S/C11H12ClN5O2S/c1-6-7(2)15-16-11(14-6)17-20(18,19)8-3-4-9(12)10(13)5-8/h3-5H,13H2,1-2H3,(H,14,16,17)
InChIKeyMBKXRQXJXXUBBZ-UHFFFAOYSA-N
XLogP1.52
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 51.52
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

3-chloro-4-cyano-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide
CID 104826727
2-amino-4,6-dichloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide
CID 114386798
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzenesulfonamide
CID 104826733
2-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrimidine-5-sulfonamide
CID 114389265
3-amino-4-chloro-N-phenylbenzenesulfonamide
CID 2873180
3-amino-4-chloro-N-(2,4,6-trichlorophenyl)benzenesulfonamide
CID 28992287
3-amino-4-chloro-N-(2-chloro-4-methylphenyl)benzenesulfonamide
CID 28967482
3-amino-4-chloro-N-(2,5-dimethylpyrazol-3-yl)benzenesulfonamide
CID 29030763
3-amino-4-chloro-N-(4-methyl-3-pyridinyl)benzenesulfonamide
CID 55201502
3-amino-4-chloro-N-(2,6-dibromophenyl)benzenesulfonamide
CID 107596352
3-amino-4-chloro-N-(2,4,6-tribromophenyl)benzenesulfonamide
CID 43126278
5-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-fluorobenzenesulfonamide
CID 114386821

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide (CID 114386803) is 3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide is Cc1nnc(NS(=O)(=O)c2ccc(Cl)c(N)c2)nc1C.
What is the InChIKey of 3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide?
The InChIKey is MBKXRQXJXXUBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2S/c1-6-7(2)15-16-11(14-6)17-20(18,19)8-3-4-9(12)10(13)5-8/h3-5H,13H2,1-2H3,(H,14,16,17).
What are the key properties of 3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide?
3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide has a molecular weight of 313.77 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 114386803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).