(2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide

C9H12N6O2 — CID 88751319

IUPAC(2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide
SMILESCNC(=O)/C(=N/O)C(C)(C)n1cnc(C#N)n1
InChIInChI=1S/C9H12N6O2/c1-9(2,7(14-17)8(16)11-3)15-5-12-6(4-10)13-15/h5,17H,1-3H3,(H,11,16)/b14-7-
InChIKeyJXAOWFHKCRXMLL-AUWJEWJLSA-N
MW236.23 g/mol
LogP-0.54
Rot. Bonds3

About (2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide

(2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide (PubChem CID 88751319) has the molecular formula C9H12N6O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is (2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide
PubChem CID88751319
Molecular FormulaC9H12N6O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name(2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide
SMILESCNC(=O)/C(=N/O)C(C)(C)n1cnc(C#N)n1
InChIInChI=1S/C9H12N6O2/c1-9(2,7(14-17)8(16)11-3)15-5-12-6(4-10)13-15/h5,17H,1-3H3,(H,11,16)/b14-7-
InChIKeyJXAOWFHKCRXMLL-AUWJEWJLSA-N
XLogP-0.54
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide?
The IUPAC name of (2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide (CID 88751319) is (2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide.
What is the SMILES notation for (2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide?
The canonical SMILES for (2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide is CNC(=O)/C(=N/O)C(C)(C)n1cnc(C#N)n1.
What is the InChIKey of (2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide?
The InChIKey is JXAOWFHKCRXMLL-AUWJEWJLSA-N. The full InChI is InChI=1S/C9H12N6O2/c1-9(2,7(14-17)8(16)11-3)15-5-12-6(4-10)13-15/h5,17H,1-3H3,(H,11,16)/b14-7-.
What are the key properties of (2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide?
(2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide has a molecular weight of 236.23 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxyimino-N,3-dimethylbutanamide is sourced from PubChem (CID 88751319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).