2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile

C9H4F2N4OS — CID 22955921

IUPAC2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile
SMILESN#Cc1cc(F)c(-n2c(=O)[nH][nH]c2=S)cc1F
InChIInChI=1S/C9H4F2N4OS/c10-5-2-7(6(11)1-4(5)3-12)15-8(16)13-14-9(15)17/h1-2H,(H,13,16)(H,14,17)
InChIKeyJYCHNAXEXCGRTR-UHFFFAOYSA-N
MW254.22 g/mol
LogP1.37
Rot. Bonds1

About 2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile

2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile (PubChem CID 22955921) has the molecular formula C9H4F2N4OS and a molecular weight of 254.22 g/mol. Its IUPAC name is 2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile
PubChem CID22955921
Molecular FormulaC9H4F2N4OS
Molecular Weight254.22 g/mol
Exact Mass254.01
IUPAC Name2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile
SMILESN#Cc1cc(F)c(-n2c(=O)[nH][nH]c2=S)cc1F
InChIInChI=1S/C9H4F2N4OS/c10-5-2-7(6(11)1-4(5)3-12)15-8(16)13-14-9(15)17/h1-2H,(H,13,16)(H,14,17)
InChIKeyJYCHNAXEXCGRTR-UHFFFAOYSA-N
XLogP1.37
TPSA77.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one
CID 2743239
5-Sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one
CID 2823925
4-[4-(Trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione
CID 12904381
methyl N-[(4-cyano-2,5-difluorophenyl)carbamothioylamino]carbamate
CID 22713116
2-(Ethylamino)-5-fluoro-4-(1-methyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile
CID 22955929
4-(3,4-Difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 25196727
2,5-Difluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
CID 67721636
4-(3,5-Dioxo-1,2,4-triazolidin-1-yl)-2,5-difluorobenzonitrile
CID 141873092
Ethane;4-[4-propyl-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 142249595
4-(3-Methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 2823927
4-(4-Methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 15091541
4-[2-Fluoro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 55144404

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile (CID 22955921) is 2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile is N#Cc1cc(F)c(-n2c(=O)[nH][nH]c2=S)cc1F.
What is the InChIKey of 2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile?
The InChIKey is JYCHNAXEXCGRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2N4OS/c10-5-2-7(6(11)1-4(5)3-12)15-8(16)13-14-9(15)17/h1-2H,(H,13,16)(H,14,17).
What are the key properties of 2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile?
2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile has a molecular weight of 254.22 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(3-oxo-5-sulfanylidene-1,2,4-triazolidin-4-yl)benzonitrile is sourced from PubChem (CID 22955921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).