3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol

C14H17F2N3OS — CID 59930730

IUPAC3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol
SMILESCc1c(C)c(O)c(C)c(-c2nc(SC(F)F)n(C)n2)c1C
InChIInChI=1S/C14H17F2N3OS/c1-6-7(2)10(9(4)11(20)8(6)3)12-17-14(19(5)18-12)21-13(15)16/h13,20H,1-5H3
InChIKeyAMTIYINTENXIBE-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.74
Rot. Bonds3

About 3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol

3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol (PubChem CID 59930730) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol.

Molecular Properties

Compound Name3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol
PubChem CID59930730
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC Name3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol
SMILESCc1c(C)c(O)c(C)c(-c2nc(SC(F)F)n(C)n2)c1C
InChIInChI=1S/C14H17F2N3OS/c1-6-7(2)10(9(4)11(20)8(6)3)12-17-14(19(5)18-12)21-13(15)16/h13,20H,1-5H3
InChIKeyAMTIYINTENXIBE-UHFFFAOYSA-N
XLogP3.74
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol?
The IUPAC name of 3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol (CID 59930730) is 3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol.
What is the SMILES notation for 3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol?
The canonical SMILES for 3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol is Cc1c(C)c(O)c(C)c(-c2nc(SC(F)F)n(C)n2)c1C.
What is the InChIKey of 3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol?
The InChIKey is AMTIYINTENXIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c1-6-7(2)10(9(4)11(20)8(6)3)12-17-14(19(5)18-12)21-13(15)16/h13,20H,1-5H3.
What are the key properties of 3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol?
3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol has a molecular weight of 313.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol is sourced from PubChem (CID 59930730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).