2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide

C21H27N5OS — CID 3216497

IUPAC2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCCc1ccc2c(c1)c1nnc(SCC(=O)NC3CCCCC3C)nc1n2C
InChIInChI=1S/C21H27N5OS/c1-4-14-9-10-17-15(11-14)19-20(26(17)3)23-21(25-24-19)28-12-18(27)22-16-8-6-5-7-13(16)2/h9-11,13,16H,4-8,12H2,1-3H3,(H,22,27)
InChIKeyZGABUYRQOMVFEA-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.87
Rot. Bonds5

About 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide

2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide (PubChem CID 3216497) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
PubChem CID3216497
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
SMILESCCc1ccc2c(c1)c1nnc(SCC(=O)NC3CCCCC3C)nc1n2C
InChIInChI=1S/C21H27N5OS/c1-4-14-9-10-17-15(11-14)19-20(26(17)3)23-21(25-24-19)28-12-18(27)22-16-8-6-5-7-13(16)2/h9-11,13,16H,4-8,12H2,1-3H3,(H,22,27)
InChIKeyZGABUYRQOMVFEA-UHFFFAOYSA-N
XLogP3.87
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 51687380
N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide
CID 3216496
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 126843718
2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 43813269
N-cyclohexyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813365
2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 6402987
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404375
N-cyclohexyl-N-methyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 3153155
N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192
N-(2-methylcyclohexyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 5151351
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2662774
N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177063

Frequently Asked Questions

What is the IUPAC name of 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide (CID 3216497) is 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide is CCc1ccc2c(c1)c1nnc(SCC(=O)NC3CCCCC3C)nc1n2C.
What is the InChIKey of 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
The InChIKey is ZGABUYRQOMVFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-4-14-9-10-17-15(11-14)19-20(26(17)3)23-21(25-24-19)28-12-18(27)22-16-8-6-5-7-13(16)2/h9-11,13,16H,4-8,12H2,1-3H3,(H,22,27).
What are the key properties of 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide?
2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide has a molecular weight of 397.55 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 3216497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).