5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine

C18H23N7O3S — CID 90675934

IUPAC5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
SMILESCCOc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C18H23N7O3S/c1-4-28-15-6-5-13(29(26,27)25-9-7-19-8-10-25)11-14(15)17-20-16-12(2)23-24(3)18(16)22-21-17/h5-6,11,19H,4,7-10H2,1-3H3
InChIKeyPKFKDKFVTUQROS-UHFFFAOYSA-N
MW417.50 g/mol
LogP0.73
Rot. Bonds5

About 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine

5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine (PubChem CID 90675934) has the molecular formula C18H23N7O3S and a molecular weight of 417.50 g/mol. Its IUPAC name is 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine.

Molecular Properties

Compound Name5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
PubChem CID90675934
Molecular FormulaC18H23N7O3S
Molecular Weight417.50 g/mol
Exact Mass417.16
IUPAC Name5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
SMILESCCOc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C18H23N7O3S/c1-4-28-15-6-5-13(29(26,27)25-9-7-19-8-10-25)11-14(15)17-20-16-12(2)23-24(3)18(16)22-21-17/h5-6,11,19H,4,7-10H2,1-3H3
InChIKeyPKFKDKFVTUQROS-UHFFFAOYSA-N
XLogP0.73
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[2-Ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine
CID 72543811
Thiosildenafil
CID 10228242
N-(tert-butyl)-4-methoxy-3-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
CID 1295462
5-[2-Ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
CID 90675933
4-[3-(1,3-Dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxyphenyl]sulfonylmorpholine
CID 90675935
5-(2-Ethoxy-5-piperidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
CID 90675936
5-(2-Ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
CID 90675937
5-[5-(1,4-Diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
CID 90675938
N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide
CID 90675939
3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 90675940
3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 90675941
3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N,N-diethylbenzenesulfonamide
CID 118722001

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine?
The IUPAC name of 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine (CID 90675934) is 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine.
What is the SMILES notation for 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine?
The canonical SMILES for 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine is CCOc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1nnc2c(n1)c(C)nn2C.
What is the InChIKey of 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine?
The InChIKey is PKFKDKFVTUQROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3S/c1-4-28-15-6-5-13(29(26,27)25-9-7-19-8-10-25)11-14(15)17-20-16-12(2)23-24(3)18(16)22-21-17/h5-6,11,19H,4,7-10H2,1-3H3.
What are the key properties of 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine?
5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine has a molecular weight of 417.50 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine is sourced from PubChem (CID 90675934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).