8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole

C20H19FN4S — CID 22332795

IUPAC8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole
SMILESCCCn1c2ccc(F)cc2c2nnc(SCCc3ccccc3)nc21
InChIInChI=1S/C20H19FN4S/c1-2-11-25-17-9-8-15(21)13-16(17)18-19(25)22-20(24-23-18)26-12-10-14-6-4-3-5-7-14/h3-9,13H,2,10-12H2,1H3
InChIKeyGPAZXYSJSVGGBZ-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.86
Rot. Bonds6

About 8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole

8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 22332795) has the molecular formula C20H19FN4S and a molecular weight of 366.47 g/mol. Its IUPAC name is 8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole
PubChem CID22332795
Molecular FormulaC20H19FN4S
Molecular Weight366.47 g/mol
Exact Mass366.13
IUPAC Name8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole
SMILESCCCn1c2ccc(F)cc2c2nnc(SCCc3ccccc3)nc21
InChIInChI=1S/C20H19FN4S/c1-2-11-25-17-9-8-15(21)13-16(17)18-19(25)22-20(24-23-18)26-12-10-14-6-4-3-5-7-14/h3-9,13H,2,10-12H2,1H3
InChIKeyGPAZXYSJSVGGBZ-UHFFFAOYSA-N
XLogP4.86
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole (CID 22332795) is 8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole is CCCn1c2ccc(F)cc2c2nnc(SCCc3ccccc3)nc21.
What is the InChIKey of 8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is GPAZXYSJSVGGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4S/c1-2-11-25-17-9-8-15(21)13-16(17)18-19(25)22-20(24-23-18)26-12-10-14-6-4-3-5-7-14/h3-9,13H,2,10-12H2,1H3.
What are the key properties of 8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole?
8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 366.47 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 22332795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).