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

C13H21N5O2S — CID 107786559

IUPAC2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile
SMILESCCNC(C#N)(CC)CCCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C13H21N5O2S/c1-4-13(9-14,15-5-2)7-6-8-21-12-16-10(19)11(20)17-18(12)3/h15H,4-8H2,1-3H3,(H,17,20)
InChIKeyXTSKIVOORPINFU-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.62
Rot. Bonds8

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

2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile (PubChem CID 107786559) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile
PubChem CID107786559
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile
SMILESCCNC(C#N)(CC)CCCSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C13H21N5O2S/c1-4-13(9-14,15-5-2)7-6-8-21-12-16-10(19)11(20)17-18(12)3/h15H,4-8H2,1-3H3,(H,17,20)
InChIKeyXTSKIVOORPINFU-UHFFFAOYSA-N
XLogP0.62
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-ethyl-2-(ethylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 106805377
2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
CID 106805366
2-(ethylamino)-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanamide
CID 107786633
3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785570
2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile
CID 106805369
methyl 2-methyl-2-(methylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoate
CID 107786611
2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione
CID 107786378
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106924769
2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 107786630
3-(2-ethyl-2-hydroxybutyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786279
3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784559
4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
CID 107785941

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile?
The IUPAC name of 2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile (CID 107786559) is 2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile is CCNC(C#N)(CC)CCCSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile?
The InChIKey is XTSKIVOORPINFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-4-13(9-14,15-5-2)7-6-8-21-12-16-10(19)11(20)17-18(12)3/h15H,4-8H2,1-3H3,(H,17,20).
What are the key properties of 2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile?
2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile has a molecular weight of 311.41 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(ethylamino)-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 107786559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).