2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide

C15H15N5O4S — CID 78820851

IUPAC2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NCc2nnc3ccccn23)c1C
InChIInChI=1S/C15H15N5O4S/c1-10-7-12(20(21)22)8-13(11(10)2)25(23,24)16-9-15-18-17-14-5-3-4-6-19(14)15/h3-8,16H,9H2,1-2H3
InChIKeyPESVOVSCTRZCGE-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.73
Rot. Bonds5

About 2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide

2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 78820851) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID78820851
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NCc2nnc3ccccn23)c1C
InChIInChI=1S/C15H15N5O4S/c1-10-7-12(20(21)22)8-13(11(10)2)25(23,24)16-9-15-18-17-14-5-3-4-6-19(14)15/h3-8,16H,9H2,1-2H3
InChIKeyPESVOVSCTRZCGE-UHFFFAOYSA-N
XLogP1.73
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
CID 86978007
N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 16962560
5-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 61248732
4-bromo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
CID 60652284
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 86978022
3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 46650064
N-[2-[di(propan-2-yl)amino]ethyl]-3-nitro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzenesulfonamide
CID 43025699
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
4,6-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrimidin-2-amine
CID 135106778
2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119965087
N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115638692

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide (CID 78820851) is 2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NCc2nnc3ccccn23)c1C.
What is the InChIKey of 2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is PESVOVSCTRZCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-10-7-12(20(21)22)8-13(11(10)2)25(23,24)16-9-15-18-17-14-5-3-4-6-19(14)15/h3-8,16H,9H2,1-2H3.
What are the key properties of 2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide?
2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 361.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 78820851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).