3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole

C18H28N4O4S — CID 66966618

IUPAC3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole
SMILESCC(CS(=O)(=O)CC1CCOCC1)c1nc(-c2cc(C(C)(C)C)no2)n[nH]1
InChIInChI=1S/C18H28N4O4S/c1-12(10-27(23,24)11-13-5-7-25-8-6-13)16-19-17(21-20-16)14-9-15(22-26-14)18(2,3)4/h9,12-13H,5-8,10-11H2,1-4H3,(H,19,20,21)
InChIKeyMWEUTDBMWMNAQP-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.70
Rot. Bonds6

About 3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole

3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole (PubChem CID 66966618) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole
PubChem CID66966618
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole
SMILESCC(CS(=O)(=O)CC1CCOCC1)c1nc(-c2cc(C(C)(C)C)no2)n[nH]1
InChIInChI=1S/C18H28N4O4S/c1-12(10-27(23,24)11-13-5-7-25-8-6-13)16-19-17(21-20-16)14-9-15(22-26-14)18(2,3)4/h9,12-13H,5-8,10-11H2,1-4H3,(H,19,20,21)
InChIKeyMWEUTDBMWMNAQP-UHFFFAOYSA-N
XLogP2.70
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole?
The IUPAC name of 3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole (CID 66966618) is 3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole?
The canonical SMILES for 3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole is CC(CS(=O)(=O)CC1CCOCC1)c1nc(-c2cc(C(C)(C)C)no2)n[nH]1.
What is the InChIKey of 3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole?
The InChIKey is MWEUTDBMWMNAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-12(10-27(23,24)11-13-5-7-25-8-6-13)16-19-17(21-20-16)14-9-15(22-26-14)18(2,3)4/h9,12-13H,5-8,10-11H2,1-4H3,(H,19,20,21).
What are the key properties of 3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole?
3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole has a molecular weight of 396.51 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[5-[1-(oxan-4-ylmethylsulfonyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 66966618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).