1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole

C17H25N3O2S — CID 688654

IUPAC1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2cncn2)c(C(C)C)c1
InChIInChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3
InChIKeyBKJMMUUBRUWPPQ-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.89
Rot. Bonds5

About 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole

1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole (PubChem CID 688654) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
PubChem CID688654
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)n2cncn2)c(C(C)C)c1
InChIInChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3
InChIKeyBKJMMUUBRUWPPQ-UHFFFAOYSA-N
XLogP3.89
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole?
The IUPAC name of 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole (CID 688654) is 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole.
What is the SMILES notation for 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole?
The canonical SMILES for 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole is CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cncn2)c(C(C)C)c1.
What is the InChIKey of 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole?
The InChIKey is BKJMMUUBRUWPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3.
What are the key properties of 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole?
1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole has a molecular weight of 335.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole is sourced from PubChem (CID 688654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).