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

C9H8F5N3OS — CID 155653446

IUPACpentafluoro-[4-(2H-triazol-4-yloxymethyl)phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(COc2cn[nH]n2)cc1
InChIInChI=1S/C9H8F5N3OS/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)
InChIKeySBHPTBPEIIPKQN-UHFFFAOYSA-N
MW301.24 g/mol
LogP4.04
Rot. Bonds4

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

pentafluoro-[4-(2H-triazol-4-yloxymethyl)phenyl]-λ6-sulfane (PubChem CID 155653446) has the molecular formula C9H8F5N3OS and a molecular weight of 301.24 g/mol. Its IUPAC name is pentafluoro-[4-(2H-triazol-4-yloxymethyl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-(2H-triazol-4-yloxymethyl)phenyl]-λ6-sulfane
PubChem CID155653446
Molecular FormulaC9H8F5N3OS
Molecular Weight301.24 g/mol
Exact Mass301.03
IUPAC Namepentafluoro-[4-(2H-triazol-4-yloxymethyl)phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(COc2cn[nH]n2)cc1
InChIInChI=1S/C9H8F5N3OS/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)
InChIKeySBHPTBPEIIPKQN-UHFFFAOYSA-N
XLogP4.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-(2H-triazol-4-yloxymethyl)phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-(2H-triazol-4-yloxymethyl)phenyl]-λ6-sulfane (CID 155653446) is pentafluoro-[4-(2H-triazol-4-yloxymethyl)phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-(2H-triazol-4-yloxymethyl)phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-(2H-triazol-4-yloxymethyl)phenyl]-λ6-sulfane is FS(F)(F)(F)(F)c1ccc(COc2cn[nH]n2)cc1.
What is the InChIKey of pentafluoro-[4-(2H-triazol-4-yloxymethyl)phenyl]-λ6-sulfane?
The InChIKey is SBHPTBPEIIPKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5N3OS/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-yloxymethyl)phenyl]-λ6-sulfane?
pentafluoro-[4-(2H-triazol-4-yloxymethyl)phenyl]-λ6-sulfane has a molecular weight of 301.24 g/mol, XLogP of 4.04, 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-yloxymethyl)phenyl]-λ6-sulfane is sourced from PubChem (CID 155653446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).