4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione

C10H9F2N3S — CID 115407734

IUPAC4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESFC(F)Cn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C10H9F2N3S/c11-8(12)6-15-9(13-14-10(15)16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,16)
InChIKeyVEABNTBSMOXAMB-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.87
Rot. Bonds3

About 4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 115407734) has the molecular formula C10H9F2N3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID115407734
Molecular FormulaC10H9F2N3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESFC(F)Cn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C10H9F2N3S/c11-8(12)6-15-9(13-14-10(15)16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,16)
InChIKeyVEABNTBSMOXAMB-UHFFFAOYSA-N
XLogP2.87
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylbutyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 64597595
4-(2-methylsulfanylpropyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113466676
4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 115407727
4-[(2-bromophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61414056
4-(2-methylsulfinylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 113480176
3-[2-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylsulfanyl]propanoic acid
CID 146572071
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
4-[(1-methylcyclopentyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63829958
4-(2,3-dimethylbutyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 64597187
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146572114

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 115407734) is 4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione is FC(F)Cn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VEABNTBSMOXAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3S/c11-8(12)6-15-9(13-14-10(15)16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,16).
What are the key properties of 4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 241.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115407734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).