2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile

C8H9N5OS — CID 7761527

IUPAC2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1ncn[nH]1
InChIInChI=1S/C8H9N5OS/c1-5(10)6(2-9)7(14)3-15-8-11-4-12-13-8/h4,6,10H,3H2,1H3,(H,11,12,13)/b10-5+
InChIKeyIUPVPPFZMLUEKG-BJMVGYQFSA-N
MW223.26 g/mol
LogP0.65
Rot. Bonds5

About 2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile

2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile (PubChem CID 7761527) has the molecular formula C8H9N5OS and a molecular weight of 223.26 g/mol. Its IUPAC name is 2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile
PubChem CID7761527
Molecular FormulaC8H9N5OS
Molecular Weight223.26 g/mol
Exact Mass223.05
IUPAC Name2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1ncn[nH]1
InChIInChI=1S/C8H9N5OS/c1-5(10)6(2-9)7(14)3-15-8-11-4-12-13-8/h4,6,10H,3H2,1H3,(H,11,12,13)/b10-5+
InChIKeyIUPVPPFZMLUEKG-BJMVGYQFSA-N
XLogP0.65
TPSA106.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile?
The IUPAC name of 2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile (CID 7761527) is 2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile.
What is the SMILES notation for 2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile?
The canonical SMILES for 2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile is [H]/N=C(\C)C(C#N)C(=O)CSc1ncn[nH]1.
What is the InChIKey of 2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile?
The InChIKey is IUPVPPFZMLUEKG-BJMVGYQFSA-N. The full InChI is InChI=1S/C8H9N5OS/c1-5(10)6(2-9)7(14)3-15-8-11-4-12-13-8/h4,6,10H,3H2,1H3,(H,11,12,13)/b10-5+.
What are the key properties of 2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile?
2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile has a molecular weight of 223.26 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-3-oxo-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile is sourced from PubChem (CID 7761527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).