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

C12H13F3N6O2 — CID 175170378

IUPAC4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESNCCNc1nonc1/C(=N/c1ccc(C(F)(F)F)cc1)NO
InChIInChI=1S/C12H13F3N6O2/c13-12(14,15)7-1-3-8(4-2-7)18-11(19-22)9-10(17-6-5-16)21-23-20-9/h1-4,22H,5-6,16H2,(H,17,21)(H,18,19)
InChIKeyRZAXYNCJXJTYNO-UHFFFAOYSA-N
MW330.27 g/mol
LogP1.52
Rot. Bonds5

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

4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 175170378) has the molecular formula C12H13F3N6O2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID175170378
Molecular FormulaC12H13F3N6O2
Molecular Weight330.27 g/mol
Exact Mass330.11
IUPAC Name4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESNCCNc1nonc1/C(=N/c1ccc(C(F)(F)F)cc1)NO
InChIInChI=1S/C12H13F3N6O2/c13-12(14,15)7-1-3-8(4-2-7)18-11(19-22)9-10(17-6-5-16)21-23-20-9/h1-4,22H,5-6,16H2,(H,17,21)(H,18,19)
InChIKeyRZAXYNCJXJTYNO-UHFFFAOYSA-N
XLogP1.52
TPSA121.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 51.52
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-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide (CID 175170378) is 4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is NCCNc1nonc1/C(=N/c1ccc(C(F)(F)F)cc1)NO.
What is the InChIKey of 4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is RZAXYNCJXJTYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O2/c13-12(14,15)7-1-3-8(4-2-7)18-11(19-22)9-10(17-6-5-16)21-23-20-9/h1-4,22H,5-6,16H2,(H,17,21)(H,18,19).
What are the key properties of 4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide?
4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 330.27 g/mol, XLogP of 1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-N-hydroxy-N'-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 175170378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).