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

C35H62N8O3 — CID 160637464

IUPAC3,5-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
SMILESCC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1.Cc1nnc(C)o1
InChIInChI=1S/C11H19NO.C10H19N3.C10H18N2O.C4H6N2O/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-3-5-6-4(2)7-3/h7H,1-6H3;1-6H3,(H,11,12,13);1-6H3;1-2H3
InChIKeyRISOLBFISCQRTR-UHFFFAOYSA-N
MW642.93 g/mol
LogP9.02
Rot. Bonds

About 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

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 (PubChem CID 160637464) has the molecular formula C35H62N8O3 and a molecular weight of 642.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID160637464
Molecular FormulaC35H62N8O3
Molecular Weight642.93 g/mol
Exact Mass642.49
IUPAC Name3,5-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
SMILESCC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1.Cc1nnc(C)o1
InChIInChI=1S/C11H19NO.C10H19N3.C10H18N2O.C4H6N2O/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-3-5-6-4(2)7-3/h7H,1-6H3;1-6H3,(H,11,12,13);1-6H3;1-2H3
InChIKeyRISOLBFISCQRTR-UHFFFAOYSA-N
XLogP9.02
TPSA145.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 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
2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 158233726
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
CID 158819774
3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 158932758
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-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane
CID 159099435
3,5-Ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butyltetrazole;methane
CID 159387258
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;4-propan-2-yl-1,2-dihydroimidazol-5-one
CID 159659035
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
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;2,5-ditert-butyltetrazole;2,4-ditert-butyltriazole;methane
CID 159849137

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1.Cc1nnc(C)o1.
What is the InChIKey of 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?
The InChIKey is RISOLBFISCQRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C10H19N3.C10H18N2O.C4H6N2O/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-3-5-6-4(2)7-3/h7H,1-6H3;1-6H3,(H,11,12,13);1-6H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 642.93 g/mol, XLogP of 9.02, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160637464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).