3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole

C21H42N8O — CID 158735368

IUPAC3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole
SMILESCC(C)C.CC(C)C.Cc1cc(C(C)(C)C)no1.Cc1cn[nH]n1.Cc1nn[nH]n1
InChIInChI=1S/C8H13NO.2C4H10.C3H5N3.C2H4N4/c1-6-5-7(9-10-6)8(2,3)4;2*1-4(2)3;1-3-2-4-6-5-3;1-2-3-5-6-4-2/h5H,1-4H3;2*4H,1-3H3;2H,1H3,(H,4,5,6);1H3,(H,3,4,5,6)
InChIKeyILPNRTGAKQCPHO-UHFFFAOYSA-N
MW422.62 g/mol
LogP5.23
Rot. Bonds

About 3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole

3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole (PubChem CID 158735368) has the molecular formula C21H42N8O and a molecular weight of 422.62 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole
PubChem CID158735368
Molecular FormulaC21H42N8O
Molecular Weight422.62 g/mol
Exact Mass422.35
IUPAC Name3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole
SMILESCC(C)C.CC(C)C.Cc1cc(C(C)(C)C)no1.Cc1cn[nH]n1.Cc1nn[nH]n1
InChIInChI=1S/C8H13NO.2C4H10.C3H5N3.C2H4N4/c1-6-5-7(9-10-6)8(2,3)4;2*1-4(2)3;1-3-2-4-6-5-3;1-2-3-5-6-4-2/h5H,1-4H3;2*4H,1-3H3;2H,1H3,(H,4,5,6);1H3,(H,3,4,5,6)
InChIKeyILPNRTGAKQCPHO-UHFFFAOYSA-N
XLogP5.23
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-Tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole
CID 158029237
3-Tert-butyl-5-methyl-1,2-oxazole;1-tert-butyl-5-methyltetrazole;1-tert-butyl-4-methyltriazole;methane
CID 160976928

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole?
The IUPAC name of 3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole (CID 158735368) is 3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole.
What is the SMILES notation for 3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole?
The canonical SMILES for 3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole is CC(C)C.CC(C)C.Cc1cc(C(C)(C)C)no1.Cc1cn[nH]n1.Cc1nn[nH]n1.
What is the InChIKey of 3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole?
The InChIKey is ILPNRTGAKQCPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.2C4H10.C3H5N3.C2H4N4/c1-6-5-7(9-10-6)8(2,3)4;2*1-4(2)3;1-3-2-4-6-5-3;1-2-3-5-6-4-2/h5H,1-4H3;2*4H,1-3H3;2H,1H3,(H,4,5,6);1H3,(H,3,4,5,6).
What are the key properties of 3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole?
3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole has a molecular weight of 422.62 g/mol, XLogP of 5.23, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyl-1,2-oxazole;bis(2-methylpropane);5-methyl-2H-tetrazole;4-methyl-2H-triazole is sourced from PubChem (CID 158735368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).