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

C17H20FN5S — CID 2988303

IUPAC8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
SMILESCn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21
InChIInChI=1S/C17H20FN5S/c1-22-14-6-5-12(18)11-13(14)15-16(22)19-17(21-20-15)24-10-9-23-7-3-2-4-8-23/h5-6,11H,2-4,7-10H2,1H3
InChIKeyPJAMRTSMBXZGCY-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.23
Rot. Bonds4

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

8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole (PubChem CID 2988303) has the molecular formula C17H20FN5S and a molecular weight of 345.45 g/mol. Its IUPAC name is 8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
PubChem CID2988303
Molecular FormulaC17H20FN5S
Molecular Weight345.45 g/mol
Exact Mass345.14
IUPAC Name8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
SMILESCn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21
InChIInChI=1S/C17H20FN5S/c1-22-14-6-5-12(18)11-13(14)15-16(22)19-17(21-20-15)24-10-9-23-7-3-2-4-8-23/h5-6,11H,2-4,7-10H2,1H3
InChIKeyPJAMRTSMBXZGCY-UHFFFAOYSA-N
XLogP3.23
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole (CID 2988303) is 8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole is Cn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21.
What is the InChIKey of 8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The InChIKey is PJAMRTSMBXZGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5S/c1-22-14-6-5-12(18)11-13(14)15-16(22)19-17(21-20-15)24-10-9-23-7-3-2-4-8-23/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole has a molecular weight of 345.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 2988303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).