2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium

C13H15F3N5O2+ — CID 7248408

IUPAC2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium
SMILESNc1nonc1C(=O)NCC[NH2+]Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)9-4-2-1-3-8(9)7-18-5-6-19-12(22)10-11(17)21-23-20-10/h1-4,18H,5-7H2,(H2,17,21)(H,19,22)/p+1
InChIKeyXDIMZBXBVHVWIC-UHFFFAOYSA-O
MW330.29 g/mol
LogP0.16
Rot. Bonds6

About 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium

2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 7248408) has the molecular formula C13H15F3N5O2+ and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID7248408
Molecular FormulaC13H15F3N5O2+
Molecular Weight330.29 g/mol
Exact Mass330.12
IUPAC Name2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium
SMILESNc1nonc1C(=O)NCC[NH2+]Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)9-4-2-1-3-8(9)7-18-5-6-19-12(22)10-11(17)21-23-20-10/h1-4,18H,5-7H2,(H2,17,21)(H,19,22)/p+1
InChIKeyXDIMZBXBVHVWIC-UHFFFAOYSA-O
XLogP0.16
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium (CID 7248408) is 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium is Nc1nonc1C(=O)NCC[NH2+]Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is XDIMZBXBVHVWIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14F3N5O2/c14-13(15,16)9-4-2-1-3-8(9)7-18-5-6-19-12(22)10-11(17)21-23-20-10/h1-4,18H,5-7H2,(H2,17,21)(H,19,22)/p+1.
What are the key properties of 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium?
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 330.29 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]ethyl-[[2-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 7248408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).