N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide

C7H9F2N5O3 — CID 15077073

IUPACN-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESCCNC(=O)C(F)(F)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C7H9F2N5O3/c1-2-10-5(15)7(8,9)3-13-4-11-6(12-13)14(16)17/h4H,2-3H2,1H3,(H,10,15)
InChIKeyGCNSLYPAMZLTKZ-UHFFFAOYSA-N
MW249.18 g/mol
LogP-0.04
Rot. Bonds5

About N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide

N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (PubChem CID 15077073) has the molecular formula C7H9F2N5O3 and a molecular weight of 249.18 g/mol. Its IUPAC name is N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
PubChem CID15077073
Molecular FormulaC7H9F2N5O3
Molecular Weight249.18 g/mol
Exact Mass249.07
IUPAC NameN-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESCCNC(=O)C(F)(F)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C7H9F2N5O3/c1-2-10-5(15)7(8,9)3-13-4-11-6(12-13)14(16)17/h4H,2-3H2,1H3,(H,10,15)
InChIKeyGCNSLYPAMZLTKZ-UHFFFAOYSA-N
XLogP-0.04
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (CID 15077073) is N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is CCNC(=O)C(F)(F)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The InChIKey is GCNSLYPAMZLTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N5O3/c1-2-10-5(15)7(8,9)3-13-4-11-6(12-13)14(16)17/h4H,2-3H2,1H3,(H,10,15).
What are the key properties of N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide has a molecular weight of 249.18 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 15077073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).