2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile

C11H19N5OS — CID 55129046

IUPAC2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile
SMILESCCn1c(SCCCCC(C)(N)C#N)n[nH]c1=O
InChIInChI=1S/C11H19N5OS/c1-3-16-9(17)14-15-10(16)18-7-5-4-6-11(2,13)8-12/h3-7,13H2,1-2H3,(H,14,17)
InChIKeyPLOWMKVICRDBRF-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.09
Rot. Bonds7

About 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile

2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile (PubChem CID 55129046) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile.

Molecular Properties

Compound Name2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile
PubChem CID55129046
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile
SMILESCCn1c(SCCCCC(C)(N)C#N)n[nH]c1=O
InChIInChI=1S/C11H19N5OS/c1-3-16-9(17)14-15-10(16)18-7-5-4-6-11(2,13)8-12/h3-7,13H2,1-2H3,(H,14,17)
InChIKeyPLOWMKVICRDBRF-UHFFFAOYSA-N
XLogP1.09
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile?
The IUPAC name of 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile (CID 55129046) is 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile.
What is the SMILES notation for 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile?
The canonical SMILES for 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile is CCn1c(SCCCCC(C)(N)C#N)n[nH]c1=O.
What is the InChIKey of 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile?
The InChIKey is PLOWMKVICRDBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-3-16-9(17)14-15-10(16)18-7-5-4-6-11(2,13)8-12/h3-7,13H2,1-2H3,(H,14,17).
What are the key properties of 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile?
2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile has a molecular weight of 269.37 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanenitrile is sourced from PubChem (CID 55129046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).