2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol

C17H25N3O3S — CID 139777017

IUPAC2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol
SMILESCC(C)(C)c1c(O)ccc(-c2n[nH]c(S(C)(=O)=O)n2)c1C(C)(C)C
InChIInChI=1S/C17H25N3O3S/c1-16(2,3)12-10(8-9-11(21)13(12)17(4,5)6)14-18-15(20-19-14)24(7,22)23/h8-9,21H,1-7H3,(H,18,19,20)
InChIKeyAQVOKCLVJJYURN-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.18
Rot. Bonds2

About 2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol

2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol (PubChem CID 139777017) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol
PubChem CID139777017
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol
SMILESCC(C)(C)c1c(O)ccc(-c2n[nH]c(S(C)(=O)=O)n2)c1C(C)(C)C
InChIInChI=1S/C17H25N3O3S/c1-16(2,3)12-10(8-9-11(21)13(12)17(4,5)6)14-18-15(20-19-14)24(7,22)23/h8-9,21H,1-7H3,(H,18,19,20)
InChIKeyAQVOKCLVJJYURN-UHFFFAOYSA-N
XLogP3.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol (CID 139777017) is 2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol is CC(C)(C)c1c(O)ccc(-c2n[nH]c(S(C)(=O)=O)n2)c1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol?
The InChIKey is AQVOKCLVJJYURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-16(2,3)12-10(8-9-11(21)13(12)17(4,5)6)14-18-15(20-19-14)24(7,22)23/h8-9,21H,1-7H3,(H,18,19,20).
What are the key properties of 2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol?
2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol has a molecular weight of 351.47 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 139777017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).