2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile

C8H10N4O2S — CID 107785926

IUPAC2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile
SMILESCCC(C#N)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H10N4O2S/c1-3-5(4-9)15-8-10-6(13)7(14)11-12(8)2/h5H,3H2,1-2H3,(H,11,14)
InChIKeyBOICHQIYOCQGKY-UHFFFAOYSA-N
MW226.26 g/mol
LogP-0.14
Rot. Bonds3

About 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile

2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile (PubChem CID 107785926) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile
PubChem CID107785926
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile
SMILESCCC(C#N)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H10N4O2S/c1-3-5(4-9)15-8-10-6(13)7(14)11-12(8)2/h5H,3H2,1-2H3,(H,11,14)
InChIKeyBOICHQIYOCQGKY-UHFFFAOYSA-N
XLogP-0.14
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile with MolForge

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Related Compounds

3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786267
3-[3-(ethylamino)pentan-2-ylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001259
3-(3-amino-1-hydroxypentan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001276
2-methyl-3-[3-(propylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107784524
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanimidamide
CID 107786081
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid
CID 107782806
2-methyl-3-[4-(methylamino)pentan-2-ylsulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107784535
3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785548
3-(3-amino-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786085
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanehydrazide
CID 107782929
2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione
CID 107786291
1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile
CID 107785914

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile?
The IUPAC name of 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile (CID 107785926) is 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile?
The canonical SMILES for 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile is CCC(C#N)Sc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile?
The InChIKey is BOICHQIYOCQGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c1-3-5(4-9)15-8-10-6(13)7(14)11-12(8)2/h5H,3H2,1-2H3,(H,11,14).
What are the key properties of 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile?
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile has a molecular weight of 226.26 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 107785926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).