N-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide

C7H9F2N5O3 — CID 15077071

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

About N-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide

N-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide (PubChem CID 15077071) has the molecular formula C7H9F2N5O3 and a molecular weight of 249.18 g/mol. Its IUPAC name is N-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide
PubChem CID15077071
Molecular FormulaC7H9F2N5O3
Molecular Weight249.18 g/mol
Exact Mass249.07
IUPAC NameN-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide
SMILESCC(=O)NCC(F)(F)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C7H9F2N5O3/c1-5(15)10-2-7(8,9)3-13-4-11-6(12-13)14(16)17/h4H,2-3H2,1H3,(H,10,15)
InChIKeyUUCYUIMWEACDPD-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide?
The IUPAC name of N-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide (CID 15077071) is N-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide.
What is the SMILES notation for N-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide?
The canonical SMILES for N-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide is CC(=O)NCC(F)(F)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide?
The InChIKey is UUCYUIMWEACDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N5O3/c1-5(15)10-2-7(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-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide?
N-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide 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-[2,2-difluoro-3-(3-nitro-1,2,4-triazol-1-yl)propyl]acetamide is sourced from PubChem (CID 15077071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).