3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide

C16H20N6O4S — CID 90675941

IUPAC3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCO)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C16H20N6O4S/c1-4-26-13-6-5-11(27(24,25)17-7-8-23)9-12(13)15-18-14-10(2)21-22(3)16(14)20-19-15/h5-6,9,17,23H,4,7-8H2,1-3H3
InChIKeyAGPXNGZWLCRYJY-UHFFFAOYSA-N
MW392.44 g/mol
LogP0.40
Rot. Bonds7

About 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide

3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 90675941) has the molecular formula C16H20N6O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID90675941
Molecular FormulaC16H20N6O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Name3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCO)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C16H20N6O4S/c1-4-26-13-6-5-11(27(24,25)17-7-8-23)9-12(13)15-18-14-10(2)21-22(3)16(14)20-19-15/h5-6,9,17,23H,4,7-8H2,1-3H3
InChIKeyAGPXNGZWLCRYJY-UHFFFAOYSA-N
XLogP0.40
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide (CID 90675941) is 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCO)cc1-c1nnc2c(n1)c(C)nn2C.
What is the InChIKey of 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is AGPXNGZWLCRYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S/c1-4-26-13-6-5-11(27(24,25)17-7-8-23)9-12(13)15-18-14-10(2)21-22(3)16(14)20-19-15/h5-6,9,17,23H,4,7-8H2,1-3H3.
What are the key properties of 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide?
3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 392.44 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 90675941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).