1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole

C52H95N11O2 — CID 161029554

IUPAC1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole
SMILESCC(C)(C)c1cncn1C(C)(C)C.CC(C)(C)c1cnoc1C(C)(C)C.CC(C)(C)c1conc1C(C)(C)C.CC(C)(C)c1nncn1C(C)(C)C.CC(C)(C)c1nnnn1C(C)(C)C
InChIInChI=1S/C11H20N2.2C11H19NO.C10H19N3.C9H18N4/c1-10(2,3)9-7-12-8-13(9)11(4,5)6;1-10(2,3)8-7-13-12-9(8)11(4,5)6;1-10(2,3)8-7-12-13-9(8)11(4,5)6;1-9(2,3)8-12-11-7-13(8)10(4,5)6;1-8(2,3)7-10-11-12-13(7)9(4,5)6/h7-8H,1-6H3;3*7H,1-6H3;1-6H3
InChIKeyTZKQPOHCMJIFPZ-UHFFFAOYSA-N
MW906.41 g/mol
LogP13.53
Rot. Bonds

About 1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole

1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole (PubChem CID 161029554) has the molecular formula C52H95N11O2 and a molecular weight of 906.41 g/mol. Its IUPAC name is 1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole.

Molecular Properties

Compound Name1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole
PubChem CID161029554
Molecular FormulaC52H95N11O2
Molecular Weight906.41 g/mol
Exact Mass905.77
IUPAC Name1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole
SMILESCC(C)(C)c1cncn1C(C)(C)C.CC(C)(C)c1cnoc1C(C)(C)C.CC(C)(C)c1conc1C(C)(C)C.CC(C)(C)c1nncn1C(C)(C)C.CC(C)(C)c1nnnn1C(C)(C)C
InChIInChI=1S/C11H20N2.2C11H19NO.C10H19N3.C9H18N4/c1-10(2,3)9-7-12-8-13(9)11(4,5)6;1-10(2,3)8-7-13-12-9(8)11(4,5)6;1-10(2,3)8-7-12-13-9(8)11(4,5)6;1-9(2,3)8-12-11-7-13(8)10(4,5)6;1-8(2,3)7-10-11-12-13(7)9(4,5)6/h7-8H,1-6H3;3*7H,1-6H3;1-6H3
InChIKeyTZKQPOHCMJIFPZ-UHFFFAOYSA-N
XLogP13.53
TPSA144.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.41
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole?
The IUPAC name of 1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole (CID 161029554) is 1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole.
What is the SMILES notation for 1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole?
The canonical SMILES for 1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole is CC(C)(C)c1cncn1C(C)(C)C.CC(C)(C)c1cnoc1C(C)(C)C.CC(C)(C)c1conc1C(C)(C)C.CC(C)(C)c1nncn1C(C)(C)C.CC(C)(C)c1nnnn1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole?
The InChIKey is TZKQPOHCMJIFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2.2C11H19NO.C10H19N3.C9H18N4/c1-10(2,3)9-7-12-8-13(9)11(4,5)6;1-10(2,3)8-7-13-12-9(8)11(4,5)6;1-10(2,3)8-7-12-13-9(8)11(4,5)6;1-9(2,3)8-12-11-7-13(8)10(4,5)6;1-8(2,3)7-10-11-12-13(7)9(4,5)6/h7-8H,1-6H3;3*7H,1-6H3;1-6H3.
What are the key properties of 1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole?
1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole has a molecular weight of 906.41 g/mol, XLogP of 13.53, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butylimidazole;3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole is sourced from PubChem (CID 161029554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).