bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane

C16H15F2N3S — CID 126611627

IUPACbis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane
SMILESCS(Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H15F2N3S/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
InChIKeyILLMCRFGVBOUHN-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.07
Rot. Bonds4

About bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane

bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane (PubChem CID 126611627) has the molecular formula C16H15F2N3S and a molecular weight of 319.38 g/mol. Its IUPAC name is bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane.

Molecular Properties

Compound Namebis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane
PubChem CID126611627
Molecular FormulaC16H15F2N3S
Molecular Weight319.38 g/mol
Exact Mass319.10
IUPAC Namebis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane
SMILESCS(Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H15F2N3S/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
InChIKeyILLMCRFGVBOUHN-UHFFFAOYSA-N
XLogP4.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane?
The IUPAC name of bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane (CID 126611627) is bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane.
What is the SMILES notation for bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane?
The canonical SMILES for bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane is CS(Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane?
The InChIKey is ILLMCRFGVBOUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3S/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3.
What are the key properties of bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane?
bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane has a molecular weight of 319.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-λ4-sulfane is sourced from PubChem (CID 126611627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).