5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole

C18H22FN5S — CID 2987903

IUPAC5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
SMILESCCn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21
InChIInChI=1S/C18H22FN5S/c1-2-24-15-7-6-13(19)12-14(15)16-17(24)20-18(22-21-16)25-11-10-23-8-4-3-5-9-23/h6-7,12H,2-5,8-11H2,1H3
InChIKeyJEUZKQDHFSTYJA-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.72
Rot. Bonds5

About 5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole

5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole (PubChem CID 2987903) has the molecular formula C18H22FN5S and a molecular weight of 359.47 g/mol. Its IUPAC name is 5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
PubChem CID2987903
Molecular FormulaC18H22FN5S
Molecular Weight359.47 g/mol
Exact Mass359.16
IUPAC Name5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
SMILESCCn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21
InChIInChI=1S/C18H22FN5S/c1-2-24-15-7-6-13(19)12-14(15)16-17(24)20-18(22-21-16)25-11-10-23-8-4-3-5-9-23/h6-7,12H,2-5,8-11H2,1H3
InChIKeyJEUZKQDHFSTYJA-UHFFFAOYSA-N
XLogP3.72
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 6401200
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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole (CID 2987903) is 5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole is CCn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21.
What is the InChIKey of 5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The InChIKey is JEUZKQDHFSTYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5S/c1-2-24-15-7-6-13(19)12-14(15)16-17(24)20-18(22-21-16)25-11-10-23-8-4-3-5-9-23/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of 5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole has a molecular weight of 359.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 2987903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).