3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C11H20N4O2S — CID 114001259

IUPAC3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCNC(CC)C(C)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C11H20N4O2S/c1-5-8(12-6-2)7(3)18-11-13-9(16)10(17)14-15(11)4/h7-8,12H,5-6H2,1-4H3,(H,14,17)
InChIKeyAEWAAAIXKKUUKE-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.34
Rot. Bonds6

About 3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 114001259) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID114001259
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCCNC(CC)C(C)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C11H20N4O2S/c1-5-8(12-6-2)7(3)18-11-13-9(16)10(17)14-15(11)4/h7-8,12H,5-6H2,1-4H3,(H,14,17)
InChIKeyAEWAAAIXKKUUKE-UHFFFAOYSA-N
XLogP0.34
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107784524
3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786267
2-methyl-3-[4-(methylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107784535
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile
CID 107785926
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
3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001276
3-[3-(ethylamino)-2-methylpropyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786431
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid
CID 107782806
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide
CID 107786081
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanehydrazide
CID 107782929
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 114001259) is 3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is CCNC(CC)C(C)Sc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is AEWAAAIXKKUUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-5-8(12-6-2)7(3)18-11-13-9(16)10(17)14-15(11)4/h7-8,12H,5-6H2,1-4H3,(H,14,17).
What are the key properties of 3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 272.37 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 114001259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).