3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile

C9H4F2N4S — CID 81283707

IUPAC3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1cc(F)c(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C9H4F2N4S/c10-6-1-5(3-12)2-7(11)8(6)16-9-13-4-14-15-9/h1-2,4H,(H,13,14,15)
InChIKeyFZALTGHLPBJQTQ-UHFFFAOYSA-N
MW238.22 g/mol
LogP2.11
Rot. Bonds2

About 3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile

3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile (PubChem CID 81283707) has the molecular formula C9H4F2N4S and a molecular weight of 238.22 g/mol. Its IUPAC name is 3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
PubChem CID81283707
Molecular FormulaC9H4F2N4S
Molecular Weight238.22 g/mol
Exact Mass238.01
IUPAC Name3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
SMILESN#Cc1cc(F)c(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C9H4F2N4S/c10-6-1-5(3-12)2-7(11)8(6)16-9-13-4-14-15-9/h1-2,4H,(H,13,14,15)
InChIKeyFZALTGHLPBJQTQ-UHFFFAOYSA-N
XLogP2.11
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile (CID 81283707) is 3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile is N#Cc1cc(F)c(Sc2ncn[nH]2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
The InChIKey is FZALTGHLPBJQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2N4S/c10-6-1-5(3-12)2-7(11)8(6)16-9-13-4-14-15-9/h1-2,4H,(H,13,14,15).
What are the key properties of 3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile?
3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile has a molecular weight of 238.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile is sourced from PubChem (CID 81283707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).