3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C13H22N4O2S — CID 107784445

IUPAC3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCNC(CSc1nc(=O)c(=O)[nH]n1C)C1CCCCC1
InChIInChI=1S/C13H22N4O2S/c1-14-10(9-6-4-3-5-7-9)8-20-13-15-11(18)12(19)16-17(13)2/h9-10,14H,3-8H2,1-2H3,(H,16,19)
InChIKeyCVLVOYGIHOZSPB-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.73
Rot. Bonds5

About 3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107784445) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107784445
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCNC(CSc1nc(=O)c(=O)[nH]n1C)C1CCCCC1
InChIInChI=1S/C13H22N4O2S/c1-14-10(9-6-4-3-5-7-9)8-20-13-15-11(18)12(19)16-17(13)2/h9-10,14H,3-8H2,1-2H3,(H,16,19)
InChIKeyCVLVOYGIHOZSPB-UHFFFAOYSA-N
XLogP0.73
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
CID 113449522
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 114001469
3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784474
3-[3-(ethylamino)-2-methylpropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786431
3-[2-(ethylamino)-3,3-dimethylbutyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784471
2-methyl-3-[3-methyl-2-(propylamino)butyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107784456
1-cyclopentyl-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 104755786
3-(2-hydroxy-2-phenylethyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786246
2-methyl-3-(pyrrolidin-3-ylmethylsulfanyl)-1H-1,2,4-triazine-5,6-dione
CID 107786507
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417
2-methyl-3-[[1-(sulfanylmethyl)cycloheptyl]methylsulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107784796
2-[2-cyclopentyl-2-(methylamino)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136913794

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107784445) is 3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CNC(CSc1nc(=O)c(=O)[nH]n1C)C1CCCCC1.
What is the InChIKey of 3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is CVLVOYGIHOZSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-14-10(9-6-4-3-5-7-9)8-20-13-15-11(18)12(19)16-17(13)2/h9-10,14H,3-8H2,1-2H3,(H,16,19).
What are the key properties of 3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 298.41 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107784445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).