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

C18H23N5S — CID 2857275

IUPAC5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
SMILESCCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21
InChIInChI=1S/C18H23N5S/c1-2-23-15-9-5-4-8-14(15)16-17(23)19-18(21-20-16)24-13-12-22-10-6-3-7-11-22/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeyICCSNIJOYRMWPQ-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.58
Rot. Bonds5

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

5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole (PubChem CID 2857275) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
PubChem CID2857275
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
SMILESCCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21
InChIInChI=1S/C18H23N5S/c1-2-23-15-9-5-4-8-14(15)16-17(23)19-18(21-20-16)24-13-12-22-10-6-3-7-11-22/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeyICCSNIJOYRMWPQ-UHFFFAOYSA-N
XLogP3.58
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole (CID 2857275) is 5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole is CCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21.
What is the InChIKey of 5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The InChIKey is ICCSNIJOYRMWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-2-23-15-9-5-4-8-14(15)16-17(23)19-18(21-20-16)24-13-12-22-10-6-3-7-11-22/h4-5,8-9H,2-3,6-7,10-13H2,1H3.
What are the key properties of 5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole has a molecular weight of 341.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 2857275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).