pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane

C9H8F5N3S2 — CID 155653547

IUPACpentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(CSc2cn[nH]n2)cc1
InChIInChI=1S/C9H8F5N3S2/c10-19(11,12,13,14)8-3-1-7(2-4-8)6-18-9-5-15-17-16-9/h1-5H,6H2,(H,15,16,17)
InChIKeyMJPUXXSUBIQCTC-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.75
Rot. Bonds4

About pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane

pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane (PubChem CID 155653547) has the molecular formula C9H8F5N3S2 and a molecular weight of 317.31 g/mol. Its IUPAC name is pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane
PubChem CID155653547
Molecular FormulaC9H8F5N3S2
Molecular Weight317.31 g/mol
Exact Mass317.01
IUPAC Namepentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(CSc2cn[nH]n2)cc1
InChIInChI=1S/C9H8F5N3S2/c10-19(11,12,13,14)8-3-1-7(2-4-8)6-18-9-5-15-17-16-9/h1-5H,6H2,(H,15,16,17)
InChIKeyMJPUXXSUBIQCTC-UHFFFAOYSA-N
XLogP4.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
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
4-[1-(2-fluorophenyl)ethylsulfanyl]-2H-triazole
CID 71853988
2-[4-(trifluoromethyl)phenyl]sulfanylethyl 2-(2H-triazol-4-ylsulfanyl)propanoate
CID 54519486

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane (CID 155653547) is pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane is FS(F)(F)(F)(F)c1ccc(CSc2cn[nH]n2)cc1.
What is the InChIKey of pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane?
The InChIKey is MJPUXXSUBIQCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5N3S2/c10-19(11,12,13,14)8-3-1-7(2-4-8)6-18-9-5-15-17-16-9/h1-5H,6H2,(H,15,16,17).
What are the key properties of pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane?
pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane has a molecular weight of 317.31 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-(2H-triazol-4-ylsulfanylmethyl)phenyl]-λ6-sulfane is sourced from PubChem (CID 155653547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).