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

C10H5F3N4S — CID 43138580

IUPAC4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Sc2ncn[nH]2)cc1C(F)(F)F
InChIInChI=1S/C10H5F3N4S/c11-10(12,13)8-3-7(2-1-6(8)4-14)18-9-15-5-16-17-9/h1-3,5H,(H,15,16,17)
InChIKeyZIQBSUCJAPIKRY-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.85
Rot. Bonds2

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

4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 43138580) has the molecular formula C10H5F3N4S and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
PubChem CID43138580
Molecular FormulaC10H5F3N4S
Molecular Weight270.24 g/mol
Exact Mass270.02
IUPAC Name4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Sc2ncn[nH]2)cc1C(F)(F)F
InChIInChI=1S/C10H5F3N4S/c11-10(12,13)8-3-7(2-1-6(8)4-14)18-9-15-5-16-17-9/h1-3,5H,(H,15,16,17)
InChIKeyZIQBSUCJAPIKRY-UHFFFAOYSA-N
XLogP2.85
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile (CID 43138580) is 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Sc2ncn[nH]2)cc1C(F)(F)F.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZIQBSUCJAPIKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N4S/c11-10(12,13)8-3-7(2-1-6(8)4-14)18-9-15-5-16-17-9/h1-3,5H,(H,15,16,17).
What are the key properties of 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile?
4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 270.24 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43138580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).