2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone

C17H18FN5OS — CID 51552849

About 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone

2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 51552849) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
• PubChem CID: 51552849
• Molecular Formula: C17H18FN5OS
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.12
• IUPAC Name: 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
• SMILES: C[C@@H]1CCCCN1C(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12
• InChI: InChI=1S/C17H18FN5OS/c1-10-4-2-3-7-23(10)14(24)9-25-17-20-16-15(21-22-17)12-8-11(18)5-6-13(12)19-16/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,20,22)/t10-/m1/s1
• InChIKey: REGTWVYXDGDJCD-SNVBAGLBSA-N
• XLogP: 3.14
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?

The IUPAC name of 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 51552849) is 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.

What is the SMILES notation for 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?

The canonical SMILES for 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is C[C@@H]1CCCCN1C(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12.

What is the InChIKey of 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?

The InChIKey is REGTWVYXDGDJCD-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18FN5OS/c1-10-4-2-3-7-23(10)14(24)9-25-17-20-16-15(21-22-17)12-8-11(18)5-6-13(12)19-16/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,20,22)/t10-/m1/s1.

What are the key properties of 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?

2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 359.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 51552849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).