4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C6H9F2N3OS — CID 164654769

IUPAC4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCCC(F)(F)Cn1c(=O)[nH][nH]c1=S
InChIInChI=1S/C6H9F2N3OS/c1-2-6(7,8)3-11-4(12)9-10-5(11)13/h2-3H2,1H3,(H,9,12)(H,10,13)
InChIKeyVAJUMHWQOLLFLW-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.28
Rot. Bonds3

About 4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 164654769) has the molecular formula C6H9F2N3OS and a molecular weight of 209.22 g/mol. Its IUPAC name is 4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID164654769
Molecular FormulaC6H9F2N3OS
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCCC(F)(F)Cn1c(=O)[nH][nH]c1=S
InChIInChI=1S/C6H9F2N3OS/c1-2-6(7,8)3-11-4(12)9-10-5(11)13/h2-3H2,1H3,(H,9,12)(H,10,13)
InChIKeyVAJUMHWQOLLFLW-UHFFFAOYSA-N
XLogP1.28
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylprop-2-enyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 114619147
4-(2-methylsulfanylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 63959363
4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione
CID 107409933
5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one
CID 62881173
4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 106006024
4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 80686363
4-(2-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione
CID 107410051
N,N-dimethyl-3-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)propanamide
CID 62898214
4-[(4-propan-2-ylphenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62897282
4-[(1,4-dimethylpiperidin-4-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107165248
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 106376449
4-(3-phenylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62988581

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 164654769) is 4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is CCC(F)(F)Cn1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is VAJUMHWQOLLFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3OS/c1-2-6(7,8)3-11-4(12)9-10-5(11)13/h2-3H2,1H3,(H,9,12)(H,10,13).
What are the key properties of 4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 209.22 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 164654769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).