2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane

C6H4F3N3S — CID 139511751

IUPAC2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane
SMILESFS(F)(F)c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H4F3N3S/c7-13(8,9)4-1-2-5-6(3-4)11-12-10-5/h1-3H,(H,10,11,12)
InChIKeyJPIJDCWXBBADKI-UHFFFAOYSA-N
MW207.18 g/mol
LogP2.77
Rot. Bonds1

About 2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane

2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane (PubChem CID 139511751) has the molecular formula C6H4F3N3S and a molecular weight of 207.18 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane.

Molecular Properties

Compound Name2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane
PubChem CID139511751
Molecular FormulaC6H4F3N3S
Molecular Weight207.18 g/mol
Exact Mass207.01
IUPAC Name2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane
SMILESFS(F)(F)c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H4F3N3S/c7-13(8,9)4-1-2-5-6(3-4)11-12-10-5/h1-3H,(H,10,11,12)
InChIKeyJPIJDCWXBBADKI-UHFFFAOYSA-N
XLogP2.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 52.77
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(trifluoro)-λ4-sulfane?
The IUPAC name of 2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane (CID 139511751) is 2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane.
What is the SMILES notation for 2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane?
The canonical SMILES for 2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane is FS(F)(F)c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane?
The InChIKey is JPIJDCWXBBADKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3S/c7-13(8,9)4-1-2-5-6(3-4)11-12-10-5/h1-3H,(H,10,11,12).
What are the key properties of 2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane?
2H-benzotriazol-5-yl(trifluoro)-λ4-sulfane has a molecular weight of 207.18 g/mol, XLogP of 2.77, 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(trifluoro)-λ4-sulfane is sourced from PubChem (CID 139511751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).