3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole

C62H113N11O5 — CID 160996353

IUPAC3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole
SMILESCC(C)(C)C1=NOC(C(C)(C)C)C1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1ncn(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)o1.CC(C)(C)c1noc(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/C11H21NO.C11H19NO.C10H19N3.3C10H18N2O/c2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)8-11-7-13(12-8)10(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6/h9H,7H2,1-6H3;2*7H,1-6H3;3*1-6H3
InChIKeyTVHJOTJFRQBUKR-UHFFFAOYSA-N
MW1092.66 g/mol
LogP16.82
Rot. Bonds

About 3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole

3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole (PubChem CID 160996353) has the molecular formula C62H113N11O5 and a molecular weight of 1092.66 g/mol. Its IUPAC name is 3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole
PubChem CID160996353
Molecular FormulaC62H113N11O5
Molecular Weight1092.66 g/mol
Exact Mass1091.89
IUPAC Name3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole
SMILESCC(C)(C)C1=NOC(C(C)(C)C)C1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1ncn(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)o1.CC(C)(C)c1noc(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/C11H21NO.C11H19NO.C10H19N3.3C10H18N2O/c2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)8-11-7-13(12-8)10(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6/h9H,7H2,1-6H3;2*7H,1-6H3;3*1-6H3
InChIKeyTVHJOTJFRQBUKR-UHFFFAOYSA-N
XLogP16.82
TPSA195.09 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.66
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole 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

3,5-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-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole;methane
CID 157568886
methane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole
CID 159005260
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;2,4-ditert-butyltriazole
CID 159013677
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole
CID 159204683
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane
CID 159387258
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;methane
CID 159759349
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;2,4-ditert-butyltriazole;methane
CID 159849137
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole
CID 160621042
3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;2,5-dimethyl-1,3,4-oxadiazole
CID 160637464
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole
CID 160716885
3-Butan-2-yl-5-tert-butyl-1,2-oxazole;bis(5-tert-butyl-3-ethyl-1,2-oxazole);5-tert-butyl-3-[1-(1-fluoroethyl)cyclopropyl]-1,2-oxazole;5-tert-butyl-3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazole;5-tert-butyl-3-(2-methylbutan-2-yl)-1,2-oxazole;5-tert-butyl-3-(1-methylcyclobutyl)-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-(3-methyloxetan-3-yl)-1,2-oxazole;5-tert-butyl-3-pentan-3-yl-1,2-oxazole;5-tert-butyl-3-propan-2-yl-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole
CID 163932202

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole?
The IUPAC name of 3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole (CID 160996353) is 3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole.
What is the SMILES notation for 3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole?
The canonical SMILES for 3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole is CC(C)(C)C1=NOC(C(C)(C)C)C1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1ncn(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)o1.CC(C)(C)c1noc(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1.
What is the InChIKey of 3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole?
The InChIKey is TVHJOTJFRQBUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.C11H19NO.C10H19N3.3C10H18N2O/c2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)8-11-7-13(12-8)10(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6/h9H,7H2,1-6H3;2*7H,1-6H3;3*1-6H3.
What are the key properties of 3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole?
3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole has a molecular weight of 1092.66 g/mol, XLogP of 16.82, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole is sourced from PubChem (CID 160996353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).