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

C8H11F2N5O3S — CID 23275246

IUPAC2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESCSCCNC(=O)C(F)(F)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H11F2N5O3S/c1-19-3-2-11-6(16)8(9,10)4-14-5-12-7(13-14)15(17)18/h5H,2-4H2,1H3,(H,11,16)
InChIKeyUXASZKHDEXAUES-UHFFFAOYSA-N
MW295.27 g/mol
LogP0.30
Rot. Bonds7

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

2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (PubChem CID 23275246) has the molecular formula C8H11F2N5O3S and a molecular weight of 295.27 g/mol. Its IUPAC name is 2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
PubChem CID23275246
Molecular FormulaC8H11F2N5O3S
Molecular Weight295.27 g/mol
Exact Mass295.06
IUPAC Name2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESCSCCNC(=O)C(F)(F)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H11F2N5O3S/c1-19-3-2-11-6(16)8(9,10)4-14-5-12-7(13-14)15(17)18/h5H,2-4H2,1H3,(H,11,16)
InChIKeyUXASZKHDEXAUES-UHFFFAOYSA-N
XLogP0.30
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The IUPAC name of 2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (CID 23275246) is 2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for 2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for 2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is CSCCNC(=O)C(F)(F)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The InChIKey is UXASZKHDEXAUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N5O3S/c1-19-3-2-11-6(16)8(9,10)4-14-5-12-7(13-14)15(17)18/h5H,2-4H2,1H3,(H,11,16).
What are the key properties of 2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide has a molecular weight of 295.27 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(2-methylsulfanylethyl)-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 23275246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).