4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole

C10H8F3N3S — CID 175991130

IUPAC4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole
SMILESFC(F)(F)c1cccc(SCc2cn[nH]n2)c1
InChIInChI=1S/C10H8F3N3S/c11-10(12,13)7-2-1-3-9(4-7)17-6-8-5-14-16-15-8/h1-5H,6H2,(H,14,15,16)
InChIKeyVRENLUYDNRLSKT-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.12
Rot. Bonds3

About 4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole

4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole (PubChem CID 175991130) has the molecular formula C10H8F3N3S and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole
PubChem CID175991130
Molecular FormulaC10H8F3N3S
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole
SMILESFC(F)(F)c1cccc(SCc2cn[nH]n2)c1
InChIInChI=1S/C10H8F3N3S/c11-10(12,13)7-2-1-3-9(4-7)17-6-8-5-14-16-15-8/h1-5H,6H2,(H,14,15,16)
InChIKeyVRENLUYDNRLSKT-UHFFFAOYSA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-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-[(phenylsulfanyl)methyl]-1H-1,2,3-triazole
CID 71456477
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-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole
CID 155653384
4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole
CID 155653503
pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-lambda6-sulfane
CID 155653547
4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole
CID 155653630
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-2H-triazole
CID 155653633
pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-lambda6-sulfane
CID 155653634

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole (CID 175991130) is 4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole is FC(F)(F)c1cccc(SCc2cn[nH]n2)c1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole?
The InChIKey is VRENLUYDNRLSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S/c11-10(12,13)7-2-1-3-9(4-7)17-6-8-5-14-16-15-8/h1-5H,6H2,(H,14,15,16).
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole?
4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole has a molecular weight of 259.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole is sourced from PubChem (CID 175991130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).