2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole

C50H95N13O2 — CID 162075355

IUPAC2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole
SMILESCC(C)(C)C1N=NN(C(C)(C)C)N1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/C11H19NO.2C10H19N3.C10H18N2O.C9H20N4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)8-7-13(12-11-8)10(4,5)6;1-9(2,3)8-7-11-13(12-8)10(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6/h3*7H,1-6H3;1-6H3;7,11H,1-6H3
InChIKeyZBQBEAABYYZOTQ-UHFFFAOYSA-N
MW910.40 g/mol
LogP12.94
Rot. Bonds

About 2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole

2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole (PubChem CID 162075355) has the molecular formula C50H95N13O2 and a molecular weight of 910.40 g/mol. Its IUPAC name is 2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole.

Molecular Properties

Compound Name2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole
PubChem CID162075355
Molecular FormulaC50H95N13O2
Molecular Weight910.40 g/mol
Exact Mass909.77
IUPAC Name2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole
SMILESCC(C)(C)C1N=NN(C(C)(C)C)N1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/C11H19NO.2C10H19N3.C10H18N2O.C9H20N4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)8-7-13(12-11-8)10(4,5)6;1-9(2,3)8-7-11-13(12-8)10(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6/h3*7H,1-6H3;1-6H3;7,11H,1-6H3
InChIKeyZBQBEAABYYZOTQ-UHFFFAOYSA-N
XLogP12.94
TPSA166.36 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.40
LogP ≤ 512.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole with MolForge

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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
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
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
N-tert-butyl-1-(2,2-dimethylpropanoyl)cyclobutane-1-carboxamide;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;3,5-ditert-butyl-1H-1,2,4-triazole;[(4R)-4-[2-[1-(3,3-dimethylbutanoyl)cyclobutyl]-2-oxoethyl]-5,5-dimethylhexyl]urea;1-[1-(2,2-dimethylpropanoyl)cyclobutyl]-2,2-dimethylpropan-1-one;[(4R)-4-[2-[1-(2,2-dimethylpropanoyl)cyclobutyl]-2-oxoethyl]-5,5-dimethylhexyl]urea;(Z)-3-fluoro-2,2,5,5-tetramethylhex-3-ene
CID 159287324
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
1,4-Ditert-butylimidazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(3,5-ditert-butyl-1,2-oxazole);1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole
CID 160718147
2,5-Diethyl-1,3,4-oxadiazole;3,5-diethyl-1,2,4-oxadiazole;3,5-diethyl-1,2-oxazole;1,4-diethyltriazole
CID 165076932

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole?
The IUPAC name of 2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole (CID 162075355) is 2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole.
What is the SMILES notation for 2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole?
The canonical SMILES for 2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole is CC(C)(C)C1N=NN(C(C)(C)C)N1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnn(C(C)(C)C)n1.CC(C)(C)c1noc(C(C)(C)C)n1.
What is the InChIKey of 2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole?
The InChIKey is ZBQBEAABYYZOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.2C10H19N3.C10H18N2O.C9H20N4/c1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)8-7-13(12-11-8)10(4,5)6;1-9(2,3)8-7-11-13(12-8)10(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6/h3*7H,1-6H3;1-6H3;7,11H,1-6H3.
What are the key properties of 2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole?
2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole has a molecular weight of 910.40 g/mol, XLogP of 12.94, 0 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole is sourced from PubChem (CID 162075355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).