4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole

C15H10F3N3S2 — CID 155653559

IUPAC4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole
SMILESFC(F)(F)Sc1ccc(-c2ccc(Sc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C15H10F3N3S2/c16-15(17,18)23-13-7-3-11(4-8-13)10-1-5-12(6-2-10)22-14-9-19-21-20-14/h1-9H,(H,19,20,21)
InChIKeyDAJXEJQVHUPAGK-UHFFFAOYSA-N
MW353.39 g/mol
LogP5.23
Rot. Bonds4

About 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole

4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole (PubChem CID 155653559) has the molecular formula C15H10F3N3S2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole.

Molecular Properties

Compound Name4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole
PubChem CID155653559
Molecular FormulaC15H10F3N3S2
Molecular Weight353.39 g/mol
Exact Mass353.03
IUPAC Name4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole
SMILESFC(F)(F)Sc1ccc(-c2ccc(Sc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C15H10F3N3S2/c16-15(17,18)23-13-7-3-11(4-8-13)10-1-5-12(6-2-10)22-14-9-19-21-20-14/h1-9H,(H,19,20,21)
InChIKeyDAJXEJQVHUPAGK-UHFFFAOYSA-N
XLogP5.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.39
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-((4-(trifluoromethyl)phen-yl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653463
1H-1,2,3-Triazole, 5-[(phenylmethyl)thio]-
CID 12894696
5-(o-tolylthio)-1H-1,2,3-triazole-4-carboxylic acid
CID 54277032
5-(p-tolylthio)-1H-1,2,3-triazole-4-carboxylic acid
CID 57226453
5-(naphthalen-2-ylthio)1H-1,2,3-triazole-4-carboxylic acid
CID 155653449
5-((2,4-dimethylphenyl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653462
5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole
CID 67643243
4-[1-(2-fluorophenyl)ethylsulfanyl]-2H-triazole
CID 71853988
4-[(2-fluorophenyl)methylsulfanyl]-2H-triazole
CID 56735015
4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2H-triazole
CID 155653364
4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole
CID 155653384
4-[4-(2-fluorophenyl)phenyl]sulfanyl-2H-triazole
CID 155653393

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole?
The IUPAC name of 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole (CID 155653559) is 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole.
What is the SMILES notation for 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole?
The canonical SMILES for 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole is FC(F)(F)Sc1ccc(-c2ccc(Sc3cn[nH]n3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole?
The InChIKey is DAJXEJQVHUPAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3S2/c16-15(17,18)23-13-7-3-11(4-8-13)10-1-5-12(6-2-10)22-14-9-19-21-20-14/h1-9H,(H,19,20,21).
What are the key properties of 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole?
4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole has a molecular weight of 353.39 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]sulfanyl-2H-triazole is sourced from PubChem (CID 155653559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).