3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole

C15H9F4N3S — CID 175884605

IUPAC3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole
SMILESCn1c(Sc2c(F)cccc2F)nnc1-c1c(F)cccc1F
InChIInChI=1S/C15H9F4N3S/c1-22-14(12-8(16)4-2-5-9(12)17)20-21-15(22)23-13-10(18)6-3-7-11(13)19/h2-7H,1H3
InChIKeyKOIHWBRNKFFAHZ-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.19
Rot. Bonds3

About 3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole

3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole (PubChem CID 175884605) has the molecular formula C15H9F4N3S and a molecular weight of 339.32 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole
PubChem CID175884605
Molecular FormulaC15H9F4N3S
Molecular Weight339.32 g/mol
Exact Mass339.05
IUPAC Name3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole
SMILESCn1c(Sc2c(F)cccc2F)nnc1-c1c(F)cccc1F
InChIInChI=1S/C15H9F4N3S/c1-22-14(12-8(16)4-2-5-9(12)17)20-21-15(22)23-13-10(18)6-3-7-11(13)19/h2-7H,1H3
InChIKeyKOIHWBRNKFFAHZ-UHFFFAOYSA-N
XLogP4.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole (CID 175884605) is 3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole is Cn1c(Sc2c(F)cccc2F)nnc1-c1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole?
The InChIKey is KOIHWBRNKFFAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3S/c1-22-14(12-8(16)4-2-5-9(12)17)20-21-15(22)23-13-10(18)6-3-7-11(13)19/h2-7H,1H3.
What are the key properties of 3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole?
3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole has a molecular weight of 339.32 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-5-(2,6-difluorophenyl)sulfanyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 175884605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).