(2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide

C8H13N5O2 — CID 88750449

IUPAC(2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide
SMILESCNC(=O)/C(=N/O)C(C)(C)n1cncn1
InChIInChI=1S/C8H13N5O2/c1-8(2,13-5-10-4-11-13)6(12-15)7(14)9-3/h4-5,15H,1-3H3,(H,9,14)/b12-6-
InChIKeyICRMLLHTTGJLEA-SDQBBNPISA-N
MW211.22 g/mol
LogP-0.41
Rot. Bonds3

About (2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide

(2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide (PubChem CID 88750449) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide
PubChem CID88750449
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC Name(2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide
SMILESCNC(=O)/C(=N/O)C(C)(C)n1cncn1
InChIInChI=1S/C8H13N5O2/c1-8(2,13-5-10-4-11-13)6(12-15)7(14)9-3/h4-5,15H,1-3H3,(H,9,14)/b12-6-
InChIKeyICRMLLHTTGJLEA-SDQBBNPISA-N
XLogP-0.41
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of (2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide (CID 88750449) is (2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for (2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for (2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide is CNC(=O)/C(=N/O)C(C)(C)n1cncn1.
What is the InChIKey of (2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is ICRMLLHTTGJLEA-SDQBBNPISA-N. The full InChI is InChI=1S/C8H13N5O2/c1-8(2,13-5-10-4-11-13)6(12-15)7(14)9-3/h4-5,15H,1-3H3,(H,9,14)/b12-6-.
What are the key properties of (2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide?
(2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 211.22 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-N,3-dimethyl-3-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 88750449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).