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

C15H12F5N3OS — CID 155653532

IUPACpentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C15H12F5N3OS/c16-25(17,18,19,20)14-7-5-13(6-8-14)12-3-1-11(2-4-12)10-24-15-9-21-23-22-15/h1-9H,10H2,(H,21,22,23)
InChIKeyDBBZBJHOZSOGIL-UHFFFAOYSA-N
MW377.34 g/mol
LogP5.71
Rot. Bonds5

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

pentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane (PubChem CID 155653532) has the molecular formula C15H12F5N3OS and a molecular weight of 377.34 g/mol. Its IUPAC name is pentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane
PubChem CID155653532
Molecular FormulaC15H12F5N3OS
Molecular Weight377.34 g/mol
Exact Mass377.06
IUPAC Namepentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C15H12F5N3OS/c16-25(17,18,19,20)14-7-5-13(6-8-14)12-3-1-11(2-4-12)10-24-15-9-21-23-22-15/h1-9H,10H2,(H,21,22,23)
InChIKeyDBBZBJHOZSOGIL-UHFFFAOYSA-N
XLogP5.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.34
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane (CID 155653532) is pentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane is FS(F)(F)(F)(F)c1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.
What is the InChIKey of pentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane?
The InChIKey is DBBZBJHOZSOGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N3OS/c16-25(17,18,19,20)14-7-5-13(6-8-14)12-3-1-11(2-4-12)10-24-15-9-21-23-22-15/h1-9H,10H2,(H,21,22,23).
What are the key properties of pentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane has a molecular weight of 377.34 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[4-(2H-triazol-4-yloxymethyl)phenyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 155653532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).