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

C17H18BrN5OS — CID 43813316

IUPAC2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccc(Br)cc23)CC1
InChIInChI=1S/C17H18BrN5OS/c1-10-4-6-23(7-5-10)14(24)9-25-17-20-16-15(21-22-17)12-8-11(18)2-3-13(12)19-16/h2-3,8,10H,4-7,9H2,1H3,(H,19,20,22)
InChIKeyVINHQUQFINNKHQ-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.62
Rot. Bonds3

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

2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 43813316) has the molecular formula C17H18BrN5OS and a molecular weight of 420.34 g/mol. Its IUPAC name is 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID43813316
Molecular FormulaC17H18BrN5OS
Molecular Weight420.34 g/mol
Exact Mass419.04
IUPAC Name2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccc(Br)cc23)CC1
InChIInChI=1S/C17H18BrN5OS/c1-10-4-6-23(7-5-10)14(24)9-25-17-20-16-15(21-22-17)12-8-11(18)2-3-13(12)19-16/h2-3,8,10H,4-7,9H2,1H3,(H,19,20,22)
InChIKeyVINHQUQFINNKHQ-UHFFFAOYSA-N
XLogP3.62
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 51552849
2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 6404400
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404447
1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6411885
1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404421
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6404345
2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 6402987
6H-indolo[3,2-b]quinoxalin-9-yl-(4-methylpiperidin-1-yl)methanone
CID 6067244
1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]imidazolidin-2-one
CID 6405243
5-(phenoxymethyl)-3-[1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 6413510
2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
CID 118719769
N-cyclopentyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401573

Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 43813316) is 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2nnc3c(n2)[nH]c2ccc(Br)cc23)CC1.
What is the InChIKey of 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is VINHQUQFINNKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5OS/c1-10-4-6-23(7-5-10)14(24)9-25-17-20-16-15(21-22-17)12-8-11(18)2-3-13(12)19-16/h2-3,8,10H,4-7,9H2,1H3,(H,19,20,22).
What are the key properties of 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 420.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 43813316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).