4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide

C13H15F3N6O2 — CID 175361111

IUPAC4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(N)CNc1nonc1/C(=N/c1ccc(C(F)(F)F)cc1)NO
InChIInChI=1S/C13H15F3N6O2/c1-7(17)6-18-11-10(21-24-22-11)12(20-23)19-9-4-2-8(3-5-9)13(14,15)16/h2-5,7,23H,6,17H2,1H3,(H,18,22)(H,19,20)
InChIKeyACJAUJXWIYFQPM-UHFFFAOYSA-N
MW344.30 g/mol
LogP1.90
Rot. Bonds5

About 4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide

4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 175361111) has the molecular formula C13H15F3N6O2 and a molecular weight of 344.30 g/mol. Its IUPAC name is 4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID175361111
Molecular FormulaC13H15F3N6O2
Molecular Weight344.30 g/mol
Exact Mass344.12
IUPAC Name4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(N)CNc1nonc1/C(=N/c1ccc(C(F)(F)F)cc1)NO
InChIInChI=1S/C13H15F3N6O2/c1-7(17)6-18-11-10(21-24-22-11)12(20-23)19-9-4-2-8(3-5-9)13(14,15)16/h2-5,7,23H,6,17H2,1H3,(H,18,22)(H,19,20)
InChIKeyACJAUJXWIYFQPM-UHFFFAOYSA-N
XLogP1.90
TPSA121.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (CID 175361111) is 4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is CC(N)CNc1nonc1/C(=N/c1ccc(C(F)(F)F)cc1)NO.
What is the InChIKey of 4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is ACJAUJXWIYFQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O2/c1-7(17)6-18-11-10(21-24-22-11)12(20-23)19-9-4-2-8(3-5-9)13(14,15)16/h2-5,7,23H,6,17H2,1H3,(H,18,22)(H,19,20).
What are the key properties of 4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 344.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 175361111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).