bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole

C74H133N15O3 — CID 157391497

IUPACbis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole
SMILESCC(C)(C)C1=C(C(C)(C)C)C(=O)N=N1.CC(C)(C)c1cncn1C(C)(C)C.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
InChIInChI=1S/C11H18N2O.2C11H20N2.2C11H19NO.C10H19N3.C9H18N4/c1-10(2,3)7-8(11(4,5)6)12-13-9(7)14;2*1-10(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/h1-6H3;2*7-8H,1-6H3;3*7H,1-6H3;1-6H3
InChIKeyBMBFVZWIALNGMQ-UHFFFAOYSA-N
MW1280.98 g/mol
LogP19.79
Rot. Bonds

About bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole

bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole (PubChem CID 157391497) has the molecular formula C74H133N15O3 and a molecular weight of 1280.98 g/mol. Its IUPAC name is bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole.

Molecular Properties

Compound Namebis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole
PubChem CID157391497
Molecular FormulaC74H133N15O3
Molecular Weight1280.98 g/mol
Exact Mass1280.07
IUPAC Namebis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole
SMILESCC(C)(C)C1=C(C(C)(C)C)C(=O)N=N1.CC(C)(C)c1cncn1C(C)(C)C.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
InChIInChI=1S/C11H18N2O.2C11H20N2.2C11H19NO.C10H19N3.C9H18N4/c1-10(2,3)7-8(11(4,5)6)12-13-9(7)14;2*1-10(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/h1-6H3;2*7-8H,1-6H3;3*7H,1-6H3;1-6H3
InChIKeyBMBFVZWIALNGMQ-UHFFFAOYSA-N
XLogP19.79
TPSA203.80 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001280.98
LogP ≤ 519.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;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 bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole?
The IUPAC name of bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole (CID 157391497) is bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole.
What is the SMILES notation for bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole?
The canonical SMILES for bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole is CC(C)(C)C1=C(C(C)(C)C)C(=O)N=N1.CC(C)(C)c1cncn1C(C)(C)C.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 bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole?
The InChIKey is BMBFVZWIALNGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O.2C11H20N2.2C11H19NO.C10H19N3.C9H18N4/c1-10(2,3)7-8(11(4,5)6)12-13-9(7)14;2*1-10(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/h1-6H3;2*7-8H,1-6H3;3*7H,1-6H3;1-6H3.
What are the key properties of bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole?
bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole has a molecular weight of 1280.98 g/mol, XLogP of 19.79, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-ditert-butylimidazole);3,4-ditert-butyl-1,2-oxazole;4,5-ditert-butyl-1,2-oxazole;4,5-ditert-butylpyrazol-3-one;1,5-ditert-butyltetrazole;3,4-ditert-butyl-1,2,4-triazole is sourced from PubChem (CID 157391497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).