2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile

C12H21N5OS — CID 106805369

IUPAC2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile
SMILESCCn1c(SCCCC(C#N)(CC)NC)n[nH]c1=O
InChIInChI=1S/C12H21N5OS/c1-4-12(9-13,14-3)7-6-8-19-11-16-15-10(18)17(11)5-2/h14H,4-8H2,1-3H3,(H,15,18)
InChIKeyFFVBNPVXUAUZEF-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.36
Rot. Bonds8

About 2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile

2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile (PubChem CID 106805369) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile
PubChem CID106805369
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile
SMILESCCn1c(SCCCC(C#N)(CC)NC)n[nH]c1=O
InChIInChI=1S/C12H21N5OS/c1-4-12(9-13,14-3)7-6-8-19-11-16-15-10(18)17(11)5-2/h14H,4-8H2,1-3H3,(H,15,18)
InChIKeyFFVBNPVXUAUZEF-UHFFFAOYSA-N
XLogP1.36
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile with MolForge

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Related Compounds

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 8438625
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclopentyl)acetamide
CID 8439062
N-(1-cyanocyclohexyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8629907
N-(1-cyanocyclopentyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630430
2-(ethylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 55128939
2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanenitrile
CID 55128940
2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanenitrile
CID 55128987
2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile
CID 55129046
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 55129047
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butanenitrile
CID 55129048
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile
CID 55129096
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanenitrile
CID 55129143

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile (CID 106805369) is 2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile is CCn1c(SCCCC(C#N)(CC)NC)n[nH]c1=O.
What is the InChIKey of 2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile?
The InChIKey is FFVBNPVXUAUZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-4-12(9-13,14-3)7-6-8-19-11-16-15-10(18)17(11)5-2/h14H,4-8H2,1-3H3,(H,15,18).
What are the key properties of 2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile?
2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile has a molecular weight of 283.40 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)pentanenitrile is sourced from PubChem (CID 106805369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).