3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C10H6F2N4OS — CID 81283858

IUPAC3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1c(Sc2c(F)cc(C#N)cc2F)n[nH]c1=O
InChIInChI=1S/C10H6F2N4OS/c1-16-9(17)14-15-10(16)18-8-6(11)2-5(4-13)3-7(8)12/h2-3H,1H3,(H,14,17)
InChIKeyZGKHSPSFQDWYNM-UHFFFAOYSA-N
MW268.25 g/mol
LogP1.41
Rot. Bonds2

About 3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 81283858) has the molecular formula C10H6F2N4OS and a molecular weight of 268.25 g/mol. Its IUPAC name is 3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID81283858
Molecular FormulaC10H6F2N4OS
Molecular Weight268.25 g/mol
Exact Mass268.02
IUPAC Name3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1c(Sc2c(F)cc(C#N)cc2F)n[nH]c1=O
InChIInChI=1S/C10H6F2N4OS/c1-16-9(17)14-15-10(16)18-8-6(11)2-5(4-13)3-7(8)12/h2-3H,1H3,(H,14,17)
InChIKeyZGKHSPSFQDWYNM-UHFFFAOYSA-N
XLogP1.41
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63808448
2-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 79522608
5-amino-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 55129607
3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile
CID 81294299
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-3-carbonitrile
CID 62898447
5-formyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 114063895
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
CID 60704214
2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62898097
4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 47106415
3,5-difluoro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 63801722
5-fluoro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-indole-2,3-dione
CID 80758922
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3,5-difluorobenzaldehyde
CID 63802234

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 81283858) is 3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cn1c(Sc2c(F)cc(C#N)cc2F)n[nH]c1=O.
What is the InChIKey of 3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is ZGKHSPSFQDWYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N4OS/c1-16-9(17)14-15-10(16)18-8-6(11)2-5(4-13)3-7(8)12/h2-3H,1H3,(H,14,17).
What are the key properties of 3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 268.25 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 81283858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).