3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine

C18H19N5O4S — CID 46650064

IUPAC3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCCC2c2nnc3ccccn23)c1C
InChIInChI=1S/C18H19N5O4S/c1-12-10-14(23(24)25)11-16(13(12)2)28(26,27)22-9-5-6-15(22)18-20-19-17-7-3-4-8-21(17)18/h3-4,7-8,10-11,15H,5-6,9H2,1-2H3
InChIKeyGXYCUHMZMMPXNQ-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.78
Rot. Bonds4

About 3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine

3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 46650064) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID46650064
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCCC2c2nnc3ccccn23)c1C
InChIInChI=1S/C18H19N5O4S/c1-12-10-14(23(24)25)11-16(13(12)2)28(26,27)22-9-5-6-15(22)18-20-19-17-7-3-4-8-21(17)18/h3-4,7-8,10-11,15H,5-6,9H2,1-2H3
InChIKeyGXYCUHMZMMPXNQ-UHFFFAOYSA-N
XLogP2.78
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
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'}

Analyze 3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2R)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 26541642
3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 46452501
3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 46667151
3-[1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 46595834
3-[1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 24511385
3-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 46445053
3-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 18096917
6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
CID 24622191
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidine
CID 25477957
2,3-dimethyl-5-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
CID 78820851
[1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 38720251
1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 55556292

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 46650064) is 3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCCC2c2nnc3ccccn23)c1C.
What is the InChIKey of 3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is GXYCUHMZMMPXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-12-10-14(23(24)25)11-16(13(12)2)28(26,27)22-9-5-6-15(22)18-20-19-17-7-3-4-8-21(17)18/h3-4,7-8,10-11,15H,5-6,9H2,1-2H3.
What are the key properties of 3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 401.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 46650064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).