3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one

C17H20N4O3 — CID 126650335

IUPAC3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(COc2ccc(-c3ncco3)cc2C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C17H20N4O3/c1-17(2,3)12-9-11(15-18-7-8-23-15)5-6-13(12)24-10-14-19-20-16(22)21(14)4/h5-9H,10H2,1-4H3,(H,20,22)
InChIKeyREYWIHOVFRSEQW-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.64
Rot. Bonds4

About 3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126650335) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126650335
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(COc2ccc(-c3ncco3)cc2C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C17H20N4O3/c1-17(2,3)12-9-11(15-18-7-8-23-15)5-6-13(12)24-10-14-19-20-16(22)21(14)4/h5-9H,10H2,1-4H3,(H,20,22)
InChIKeyREYWIHOVFRSEQW-UHFFFAOYSA-N
XLogP2.64
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126650335) is 3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(COc2ccc(-c3ncco3)cc2C(C)(C)C)n[nH]c1=O.
What is the InChIKey of 3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is REYWIHOVFRSEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-17(2,3)12-9-11(15-18-7-8-23-15)5-6-13(12)24-10-14-19-20-16(22)21(14)4/h5-9H,10H2,1-4H3,(H,20,22).
What are the key properties of 3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 328.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-tert-butyl-4-(1,3-oxazol-2-yl)phenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126650335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).