2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane

C6H4F5N3S — CID 57408101

IUPAC2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H4F5N3S/c7-15(8,9,10,11)4-1-2-5-6(3-4)13-14-12-5/h1-3H,(H,12,13,14)
InChIKeyXQJPVKFJVHRARI-UHFFFAOYSA-N
MW245.18 g/mol
LogP3.62
Rot. Bonds1

About 2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane

2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane (PubChem CID 57408101) has the molecular formula C6H4F5N3S and a molecular weight of 245.18 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane.

Molecular Properties

Compound Name2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane
PubChem CID57408101
Molecular FormulaC6H4F5N3S
Molecular Weight245.18 g/mol
Exact Mass245.00
IUPAC Name2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H4F5N3S/c7-15(8,9,10,11)4-1-2-5-6(3-4)13-14-12-5/h1-3H,(H,12,13,14)
InChIKeyXQJPVKFJVHRARI-UHFFFAOYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane?
The IUPAC name of 2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane (CID 57408101) is 2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane.
What is the SMILES notation for 2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane?
The canonical SMILES for 2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane is FS(F)(F)(F)(F)c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane?
The InChIKey is XQJPVKFJVHRARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F5N3S/c7-15(8,9,10,11)4-1-2-5-6(3-4)13-14-12-5/h1-3H,(H,12,13,14).
What are the key properties of 2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane?
2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane has a molecular weight of 245.18 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl(pentafluoro)-λ6-sulfane is sourced from PubChem (CID 57408101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).