4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide

C12H16N6O2S — CID 82902449

IUPAC4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(N2CCn3cnnc3C2)c1
InChIInChI=1S/C12H16N6O2S/c1-14-21(19,20)9-2-3-10(13)11(6-9)17-4-5-18-8-15-16-12(18)7-17/h2-3,6,8,14H,4-5,7,13H2,1H3
InChIKeyNYAPZBLUOHFEDO-UHFFFAOYSA-N
MW308.37 g/mol
LogP-0.21
Rot. Bonds3

About 4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide

4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide (PubChem CID 82902449) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide
PubChem CID82902449
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(N2CCn3cnnc3C2)c1
InChIInChI=1S/C12H16N6O2S/c1-14-21(19,20)9-2-3-10(13)11(6-9)17-4-5-18-8-15-16-12(18)7-17/h2-3,6,8,14H,4-5,7,13H2,1H3
InChIKeyNYAPZBLUOHFEDO-UHFFFAOYSA-N
XLogP-0.21
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 82899212
4-amino-3-(4-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide
CID 82899314
4-amino-N-methyl-3-(3-methylpiperidin-1-yl)benzenesulfonamide
CID 82898767
4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide
CID 82899494
4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzaldehyde
CID 114844378
2-amino-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzoic acid
CID 104500698
7-[2-(bromomethyl)-4-nitrophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 107084091
4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
CID 112624080
5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinolin-8-amine
CID 64575770
4-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylbenzenesulfonamide
CID 82903043
3-amino-4-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 43449085
4-amino-3-(3-methoxypiperidin-1-yl)-N-methylbenzenesulfonamide
CID 102955794

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide (CID 82902449) is 4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(N2CCn3cnnc3C2)c1.
What is the InChIKey of 4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide?
The InChIKey is NYAPZBLUOHFEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-14-21(19,20)9-2-3-10(13)11(6-9)17-4-5-18-8-15-16-12(18)7-17/h2-3,6,8,14H,4-5,7,13H2,1H3.
What are the key properties of 4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide?
4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide has a molecular weight of 308.37 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 82902449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).