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

C16H19N5S — CID 5290633

IUPAC3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
SMILESc1ccc2c(c1)[nH]c1nc(SCCN3CCCCC3)nnc12
InChIInChI=1S/C16H19N5S/c1-4-8-21(9-5-1)10-11-22-16-18-15-14(19-20-16)12-6-2-3-7-13(12)17-15/h2-3,6-7H,1,4-5,8-11H2,(H,17,18,20)
InChIKeyDRVRCPIXTBQSMC-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.08
Rot. Bonds4

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

3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 5290633) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID5290633
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
SMILESc1ccc2c(c1)[nH]c1nc(SCCN3CCCCC3)nnc12
InChIInChI=1S/C16H19N5S/c1-4-8-21(9-5-1)10-11-22-16-18-15-14(19-20-16)12-6-2-3-7-13(12)17-15/h2-3,6-7H,1,4-5,8-11H2,(H,17,18,20)
InChIKeyDRVRCPIXTBQSMC-UHFFFAOYSA-N
XLogP3.08
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole (CID 5290633) is 3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole is c1ccc2c(c1)[nH]c1nc(SCCN3CCCCC3)nnc12.
What is the InChIKey of 3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is DRVRCPIXTBQSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-4-8-21(9-5-1)10-11-22-16-18-15-14(19-20-16)12-6-2-3-7-13(12)17-15/h2-3,6-7H,1,4-5,8-11H2,(H,17,18,20).
What are the key properties of 3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole?
3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 313.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 5290633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).