bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole

C22H33N9O4 — CID 160534462

IUPACbis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole
SMILESCc1cc(C)on1.Cc1cc(C)on1.Cc1n[nH]c(C)n1.Cc1noc(C)n1.Cc1noc(C)n1
InChIInChI=1S/2C5H7NO.C4H7N3.2C4H6N2O/c2*1-4-3-5(2)7-6-4;3*1-3-5-4(2)7-6-3/h2*3H,1-2H3;1-2H3,(H,5,6,7);2*1-2H3
InChIKeyQVYUZIRCZONAOD-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.38
Rot. Bonds

About bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole

bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole (PubChem CID 160534462) has the molecular formula C22H33N9O4 and a molecular weight of 487.57 g/mol. Its IUPAC name is bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Namebis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole
PubChem CID160534462
Molecular FormulaC22H33N9O4
Molecular Weight487.57 g/mol
Exact Mass487.27
IUPAC Namebis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole
SMILESCc1cc(C)on1.Cc1cc(C)on1.Cc1n[nH]c(C)n1.Cc1noc(C)n1.Cc1noc(C)n1
InChIInChI=1S/2C5H7NO.C4H7N3.2C4H6N2O/c2*1-4-3-5(2)7-6-4;3*1-3-5-4(2)7-6-3/h2*3H,1-2H3;1-2H3,(H,5,6,7);2*1-2H3
InChIKeyQVYUZIRCZONAOD-UHFFFAOYSA-N
XLogP4.38
TPSA171.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

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-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole)
CID 159842613
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
CID 160716885

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole?
The IUPAC name of bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole (CID 160534462) is bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole.
What is the SMILES notation for bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole?
The canonical SMILES for bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole is Cc1cc(C)on1.Cc1cc(C)on1.Cc1n[nH]c(C)n1.Cc1noc(C)n1.Cc1noc(C)n1.
What is the InChIKey of bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole?
The InChIKey is QVYUZIRCZONAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H7NO.C4H7N3.2C4H6N2O/c2*1-4-3-5(2)7-6-4;3*1-3-5-4(2)7-6-3/h2*3H,1-2H3;1-2H3,(H,5,6,7);2*1-2H3.
What are the key properties of bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole?
bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole has a molecular weight of 487.57 g/mol, XLogP of 4.38, 0 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethyl-1,2,4-oxadiazole);bis(3,5-dimethyl-1,2-oxazole);3,5-dimethyl-1H-1,2,4-triazole is sourced from PubChem (CID 160534462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).