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

C10H5F3N4S — CID 43153606

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Sc1ncn[nH]1
InChIInChI=1S/C10H5F3N4S/c11-10(12,13)7-1-2-8(6(3-7)4-14)18-9-15-5-16-17-9/h1-3,5H,(H,15,16,17)
InChIKeyURLLEZRTFLNSQR-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.85
Rot. Bonds2

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

2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 43153606) has the molecular formula C10H5F3N4S and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile
PubChem CID43153606
Molecular FormulaC10H5F3N4S
Molecular Weight270.24 g/mol
Exact Mass270.02
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Sc1ncn[nH]1
InChIInChI=1S/C10H5F3N4S/c11-10(12,13)7-1-2-8(6(3-7)4-14)18-9-15-5-16-17-9/h1-3,5H,(H,15,16,17)
InChIKeyURLLEZRTFLNSQR-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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Related Compounds

3-{[3-(trifluoromethyl)benzyl]sulfanyl}-1H-1,2,4-triazole
CID 1490765
3-(3,5-Bis-trifluoromethyl-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273663
3-(4H-1,2,4-triazol-3-ylsulfanylmethyl)benzonitrile
CID 5273664
3-(2,4,6-trimethylphenyl)thio-1H-1,2,4-triazole
CID 10867780
2,5-difluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile
CID 15789625
3-[4-(Trifluoromethyl)phenylthio]-1,2,4-triazole
CID 22401460
5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
CID 139682373
5-[3-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
CID 139682379
5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 9965420
3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
CID 28403738
4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
CID 28403739
4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 43138580

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile (CID 43153606) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Sc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is URLLEZRTFLNSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N4S/c11-10(12,13)7-1-2-8(6(3-7)4-14)18-9-15-5-16-17-9/h1-3,5H,(H,15,16,17).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(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 2-(1H-1,2,4-triazol-5-ylsulfanyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43153606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).