1-[2-(trifluoromethylsulfanyl)phenyl]triazole

C9H6F3N3S — CID 174905810

IUPAC1-[2-(trifluoromethylsulfanyl)phenyl]triazole
SMILESFC(F)(F)Sc1ccccc1-n1ccnn1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)16-8-4-2-1-3-7(8)15-6-5-13-14-15/h1-6H
InChIKeyMNPNAYQSCPTMIP-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.88
Rot. Bonds2

About 1-[2-(trifluoromethylsulfanyl)phenyl]triazole

1-[2-(trifluoromethylsulfanyl)phenyl]triazole (PubChem CID 174905810) has the molecular formula C9H6F3N3S and a molecular weight of 245.23 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)phenyl]triazole.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)phenyl]triazole
PubChem CID174905810
Molecular FormulaC9H6F3N3S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name1-[2-(trifluoromethylsulfanyl)phenyl]triazole
SMILESFC(F)(F)Sc1ccccc1-n1ccnn1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)16-8-4-2-1-3-7(8)15-6-5-13-14-15/h1-6H
InChIKeyMNPNAYQSCPTMIP-UHFFFAOYSA-N
XLogP2.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)phenyl]triazole?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)phenyl]triazole (CID 174905810) is 1-[2-(trifluoromethylsulfanyl)phenyl]triazole.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)phenyl]triazole?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)phenyl]triazole is FC(F)(F)Sc1ccccc1-n1ccnn1.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)phenyl]triazole?
The InChIKey is MNPNAYQSCPTMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S/c10-9(11,12)16-8-4-2-1-3-7(8)15-6-5-13-14-15/h1-6H.
What are the key properties of 1-[2-(trifluoromethylsulfanyl)phenyl]triazole?
1-[2-(trifluoromethylsulfanyl)phenyl]triazole has a molecular weight of 245.23 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)phenyl]triazole is sourced from PubChem (CID 174905810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).