3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane

C23H46N4O — CID 159099435

IUPAC3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane
SMILESC.C.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C11H19NO.C10H19N3.2CH4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;;/h7H,1-6H3;1-6H3,(H,11,12,13);2*1H4
InChIKeyKDCAFIMLXVTVJU-UHFFFAOYSA-N
MW394.65 g/mol
LogP6.94
Rot. Bonds

About 3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane

3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane (PubChem CID 159099435) has the molecular formula C23H46N4O and a molecular weight of 394.65 g/mol. Its IUPAC name is 3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane.

Molecular Properties

Compound Name3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane
PubChem CID159099435
Molecular FormulaC23H46N4O
Molecular Weight394.65 g/mol
Exact Mass394.37
IUPAC Name3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane
SMILESC.C.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C11H19NO.C10H19N3.2CH4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;;/h7H,1-6H3;1-6H3,(H,11,12,13);2*1H4
InChIKeyKDCAFIMLXVTVJU-UHFFFAOYSA-N
XLogP6.94
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-5-(5-tert-butyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole
CID 58057164
3,3-dimethyl-1-[3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-5-yl]butan-2-one
CID 58201713
5-(3-tert-butyl-1,2-oxazol-5-yl)-1H-1,2,4-triazol-3-amine
CID 58201730
3-tert-butyl-5-[5-(1-iodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole
CID 68047214
3-tert-butyl-5-[5-(1,1-diiodoethyl)-1H-1,2,4-triazol-3-yl]-1,2-oxazole
CID 70951686
3-tert-butyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,2-oxazole;ethane;molecular hydrogen
CID 143894519
3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole
CID 157062579
3,5-Di(propan-2-yl)-1,2-oxazole;1,3-di(propan-2-yl)-1,2,4-triazole
CID 158286105
3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 158932758
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane
CID 159387258
bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 159811763
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole
CID 160586879

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane?
The IUPAC name of 3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane (CID 159099435) is 3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane.
What is the SMILES notation for 3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane?
The canonical SMILES for 3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane is C.C.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of 3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane?
The InChIKey is KDCAFIMLXVTVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C10H19N3.2CH4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;;/h7H,1-6H3;1-6H3,(H,11,12,13);2*1H4.
What are the key properties of 3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane?
3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane has a molecular weight of 394.65 g/mol, XLogP of 6.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane is sourced from PubChem (CID 159099435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).