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

C9H12F3N5O2 — CID 88751071

IUPAC(2E)-2-hydroxyimino-N,3-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide
SMILESCNC(=O)/C(=N/O)C(C)(C)n1cnc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N5O2/c1-8(2,5(16-19)6(18)13-3)17-4-14-7(15-17)9(10,11)12/h4,19H,1-3H3,(H,13,18)/b16-5-
InChIKeyZMKDKSSBWYVTIU-BNCCVWRVSA-N
MW279.22 g/mol
LogP0.61
Rot. Bonds3

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

(2E)-2-hydroxyimino-N,3-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide (PubChem CID 88751071) has the molecular formula C9H12F3N5O2 and a molecular weight of 279.22 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N,3-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-N,3-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide
PubChem CID88751071
Molecular FormulaC9H12F3N5O2
Molecular Weight279.22 g/mol
Exact Mass279.09
IUPAC Name(2E)-2-hydroxyimino-N,3-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide
SMILESCNC(=O)/C(=N/O)C(C)(C)n1cnc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N5O2/c1-8(2,5(16-19)6(18)13-3)17-4-14-7(15-17)9(10,11)12/h4,19H,1-3H3,(H,13,18)/b16-5-
InChIKeyZMKDKSSBWYVTIU-BNCCVWRVSA-N
XLogP0.61
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.61
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-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide?
The IUPAC name of (2E)-2-hydroxyimino-N,3-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide (CID 88751071) is (2E)-2-hydroxyimino-N,3-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide.
What is the SMILES notation for (2E)-2-hydroxyimino-N,3-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide?
The canonical SMILES for (2E)-2-hydroxyimino-N,3-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide is CNC(=O)/C(=N/O)C(C)(C)n1cnc(C(F)(F)F)n1.
What is the InChIKey of (2E)-2-hydroxyimino-N,3-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide?
The InChIKey is ZMKDKSSBWYVTIU-BNCCVWRVSA-N. The full InChI is InChI=1S/C9H12F3N5O2/c1-8(2,5(16-19)6(18)13-3)17-4-14-7(15-17)9(10,11)12/h4,19H,1-3H3,(H,13,18)/b16-5-.
What are the key properties of (2E)-2-hydroxyimino-N,3-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide?
(2E)-2-hydroxyimino-N,3-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide has a molecular weight of 279.22 g/mol, XLogP of 0.61, 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-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanamide is sourced from PubChem (CID 88751071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).