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

C14H17F2N3OS — CID 59930750

IUPAC3-[5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol
SMILESCc1c(C)c(O)c(C)c(-c2nnc(SC(F)F)n2C)c1C
InChIInChI=1S/C14H17F2N3OS/c1-6-7(2)10(9(4)11(20)8(6)3)12-17-18-14(19(12)5)21-13(15)16/h13,20H,1-5H3
InChIKeyPAGYKMCPWJWGHR-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.74
Rot. Bonds3

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

3-[5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol (PubChem CID 59930750) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-[5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol.

Molecular Properties

Compound Name3-[5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol
PubChem CID59930750
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC Name3-[5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol
SMILESCc1c(C)c(O)c(C)c(-c2nnc(SC(F)F)n2C)c1C
InChIInChI=1S/C14H17F2N3OS/c1-6-7(2)10(9(4)11(20)8(6)3)12-17-18-14(19(12)5)21-13(15)16/h13,20H,1-5H3
InChIKeyPAGYKMCPWJWGHR-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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Related Compounds

3-[4-methyl-3-(methylthio)-1H-1,2,4-triazol-5-ylidene]-2-naphthalenone
CID 651108
3-[5-(Difluoromethylsulfanyl)-1-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol
CID 59930730
S-[5-(2-hydroxy-4,5-dimethanidylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate;yttrium
CID 58580154
S-[5-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl] ethanethioate
CID 136097758
CID 176449579
CID 176449579

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol?
The IUPAC name of 3-[5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol (CID 59930750) is 3-[5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol.
What is the SMILES notation for 3-[5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol?
The canonical SMILES for 3-[5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol is Cc1c(C)c(O)c(C)c(-c2nnc(SC(F)F)n2C)c1C.
What is the InChIKey of 3-[5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol?
The InChIKey is PAGYKMCPWJWGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c1-6-7(2)10(9(4)11(20)8(6)3)12-17-18-14(19(12)5)21-13(15)16/h13,20H,1-5H3.
What are the key properties of 3-[5-(difluoromethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol?
3-[5-(difluoromethylsulfanyl)-4-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)-4-methyl-1,2,4-triazol-3-yl]-2,4,5,6-tetramethylphenol is sourced from PubChem (CID 59930750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).