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

C10H8F3N3S2 — CID 155653384

IUPAC4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole
SMILESFC(F)(F)Sc1ccc(CSc2cn[nH]n2)cc1
InChIInChI=1S/C10H8F3N3S2/c11-10(12,13)18-8-3-1-7(2-4-8)6-17-9-5-14-16-15-9/h1-5H,6H2,(H,14,15,16)
InChIKeyCQQCPXULNBIZEK-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.71
Rot. Bonds4

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

4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole (PubChem CID 155653384) has the molecular formula C10H8F3N3S2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole.

Molecular Properties

Compound Name4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole
PubChem CID155653384
Molecular FormulaC10H8F3N3S2
Molecular Weight291.32 g/mol
Exact Mass291.01
IUPAC Name4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole
SMILESFC(F)(F)Sc1ccc(CSc2cn[nH]n2)cc1
InChIInChI=1S/C10H8F3N3S2/c11-10(12,13)18-8-3-1-7(2-4-8)6-17-9-5-14-16-15-9/h1-5H,6H2,(H,14,15,16)
InChIKeyCQQCPXULNBIZEK-UHFFFAOYSA-N
XLogP3.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-((2-fluorophenyl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653402
5-((3-fluorophenyl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653403
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
4-benzylsulfonyl-2H-triazole
CID 12894700
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-((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-benzylsulfinyl-2H-triazole
CID 44267304
4-[(4-Methylphenyl)sulfonyl]-2h-1,2,3-triazole
CID 275838
4-[(2,3,4,5,6-pentafluorobenzyl)sulfanyl]-2H-1,2,3-triazole
CID 11837139

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole?
The IUPAC name of 4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole (CID 155653384) is 4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole.
What is the SMILES notation for 4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole?
The canonical SMILES for 4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole is FC(F)(F)Sc1ccc(CSc2cn[nH]n2)cc1.
What is the InChIKey of 4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole?
The InChIKey is CQQCPXULNBIZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S2/c11-10(12,13)18-8-3-1-7(2-4-8)6-17-9-5-14-16-15-9/h1-5H,6H2,(H,14,15,16).
What are the key properties of 4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole?
4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole has a molecular weight of 291.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole is sourced from PubChem (CID 155653384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).