N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide

C9H11F3N6O2 — CID 77047381

IUPACN'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide
SMILESNC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)=NO
InChIInChI=1S/C9H11F3N6O2/c10-9(11,12)8-15-14-6-4-17(1-2-18(6)8)7(19)3-5(13)16-20/h20H,1-4H2,(H2,13,16)
InChIKeyZRPWCHZPIGLQOU-UHFFFAOYSA-N
MW292.22 g/mol
LogP-0.22
Rot. Bonds2

About N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide

N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide (PubChem CID 77047381) has the molecular formula C9H11F3N6O2 and a molecular weight of 292.22 g/mol. Its IUPAC name is N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide
PubChem CID77047381
Molecular FormulaC9H11F3N6O2
Molecular Weight292.22 g/mol
Exact Mass292.09
IUPAC NameN'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide
SMILESNC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)=NO
InChIInChI=1S/C9H11F3N6O2/c10-9(11,12)8-15-14-6-4-17(1-2-18(6)8)7(19)3-5(13)16-20/h20H,1-4H2,(H2,13,16)
InChIKeyZRPWCHZPIGLQOU-UHFFFAOYSA-N
XLogP-0.22
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide?
The IUPAC name of N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide (CID 77047381) is N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide?
The canonical SMILES for N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide is NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)=NO.
What is the InChIKey of N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide?
The InChIKey is ZRPWCHZPIGLQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6O2/c10-9(11,12)8-15-14-6-4-17(1-2-18(6)8)7(19)3-5(13)16-20/h20H,1-4H2,(H2,13,16).
What are the key properties of N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide?
N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide has a molecular weight of 292.22 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-oxo-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanimidamide is sourced from PubChem (CID 77047381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).