4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide

C16H18FN5O4S — CID 121181790

IUPAC4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2nnc3c(OCC)nccn23)cc1F
InChIInChI=1S/C16H18FN5O4S/c1-3-25-13-6-5-11(9-12(13)17)27(23,24)19-10-14-20-21-15-16(26-4-2)18-7-8-22(14)15/h5-9,19H,3-4,10H2,1-2H3
InChIKeyDAQFBSQJNAGYOM-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.54
Rot. Bonds8

About 4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide

4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide (PubChem CID 121181790) has the molecular formula C16H18FN5O4S and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide
PubChem CID121181790
Molecular FormulaC16H18FN5O4S
Molecular Weight395.42 g/mol
Exact Mass395.11
IUPAC Name4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2nnc3c(OCC)nccn23)cc1F
InChIInChI=1S/C16H18FN5O4S/c1-3-25-13-6-5-11(9-12(13)17)27(23,24)19-10-14-20-21-15-16(26-4-2)18-7-8-22(14)15/h5-9,19H,3-4,10H2,1-2H3
InChIKeyDAQFBSQJNAGYOM-UHFFFAOYSA-N
XLogP1.54
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide (CID 121181790) is 4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCc2nnc3c(OCC)nccn23)cc1F.
What is the InChIKey of 4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide?
The InChIKey is DAQFBSQJNAGYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O4S/c1-3-25-13-6-5-11(9-12(13)17)27(23,24)19-10-14-20-21-15-16(26-4-2)18-7-8-22(14)15/h5-9,19H,3-4,10H2,1-2H3.
What are the key properties of 4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide?
4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide has a molecular weight of 395.42 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 121181790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).