N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide

C16H21N7O3S — CID 90675939

IUPACN-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCN)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C16H21N7O3S/c1-4-26-13-6-5-11(27(24,25)18-8-7-17)9-12(13)15-19-14-10(2)22-23(3)16(14)21-20-15/h5-6,9,18H,4,7-8,17H2,1-3H3
InChIKeyJJYNPGHQGVEEBW-UHFFFAOYSA-N
MW391.46 g/mol
LogP0.37
Rot. Bonds7

About N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide

N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide (PubChem CID 90675939) has the molecular formula C16H21N7O3S and a molecular weight of 391.46 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide
PubChem CID90675939
Molecular FormulaC16H21N7O3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC NameN-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCN)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C16H21N7O3S/c1-4-26-13-6-5-11(27(24,25)18-8-7-17)9-12(13)15-19-14-10(2)22-23(3)16(14)21-20-15/h5-6,9,18H,4,7-8,17H2,1-3H3
InChIKeyJJYNPGHQGVEEBW-UHFFFAOYSA-N
XLogP0.37
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide (CID 90675939) is N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCN)cc1-c1nnc2c(n1)c(C)nn2C.
What is the InChIKey of N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide?
The InChIKey is JJYNPGHQGVEEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3S/c1-4-26-13-6-5-11(27(24,25)18-8-7-17)9-12(13)15-19-14-10(2)22-23(3)16(14)21-20-15/h5-6,9,18H,4,7-8,17H2,1-3H3.
What are the key properties of N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide?
N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide has a molecular weight of 391.46 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 90675939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).