bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole

C57H105N11O2 — CID 158387714

IUPACbis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nnc(C(C)C)n1C(C)C.CC(C)c1nnn(C(C)C)c1C(C)C.CC(C)c1nnn(C(C)C)c1C(C)C.CC(C)c1noc(C(C)C)c1C(C)C.CC(C)c1noc(C(C)C)c1C(C)C
InChIInChI=1S/2C12H21NO.3C11H21N3/c2*1-7(2)10-11(8(3)4)13-14-12(10)9(5)6;1-7(2)10-12-13-11(8(3)4)14(10)9(5)6;2*1-7(2)10-11(8(3)4)14(9(5)6)13-12-10/h5*7-9H,1-6H3
InChIKeyGWOIFRUPPWTJQA-UHFFFAOYSA-N
MW976.54 g/mol
LogP17.41
Rot. Bonds15

About bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole

bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole (PubChem CID 158387714) has the molecular formula C57H105N11O2 and a molecular weight of 976.54 g/mol. Its IUPAC name is bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Namebis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole
PubChem CID158387714
Molecular FormulaC57H105N11O2
Molecular Weight976.54 g/mol
Exact Mass975.85
IUPAC Namebis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nnc(C(C)C)n1C(C)C.CC(C)c1nnn(C(C)C)c1C(C)C.CC(C)c1nnn(C(C)C)c1C(C)C.CC(C)c1noc(C(C)C)c1C(C)C.CC(C)c1noc(C(C)C)c1C(C)C
InChIInChI=1S/2C12H21NO.3C11H21N3/c2*1-7(2)10-11(8(3)4)13-14-12(10)9(5)6;1-7(2)10-12-13-11(8(3)4)14(10)9(5)6;2*1-7(2)10-11(8(3)4)14(9(5)6)13-12-10/h5*7-9H,1-6H3
InChIKeyGWOIFRUPPWTJQA-UHFFFAOYSA-N
XLogP17.41
TPSA144.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.54
LogP ≤ 517.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

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
1-Cyclopropyl-5-propan-2-ylimidazole;5-cyclopropyl-1-propan-2-ylimidazole;bis(4-cyclopropyl-3-propan-2-yl-1,2-oxazole);4-cyclopropyl-5-propan-2-yl-1,2-oxazole;bis(4-cyclopropyl-3-propan-2-yl-1,2,4-triazole);bis(5-cyclopropyl-1-propan-2-yltriazole);1-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole
CID 157492845
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
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
1-Cyclopropyl-5-propan-2-ylimidazole;5-cyclopropyl-1-propan-2-ylimidazole;3-cyclopropyl-4-propan-2-yl-1,2,5-oxadiazole;4-cyclopropyl-3-propan-2-yl-1,2-oxazole;4-cyclopropyl-5-propan-2-yl-1,2-oxazole;1-cyclopropyl-5-propan-2-yltetrazole;5-cyclopropyl-1-propan-2-yltetrazole;4-cyclopropyl-3-propan-2-yl-1,2,4-triazole;5-cyclopropyl-1-propan-2-yltriazole;1-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole
CID 159220992
Bis(1,5-ditert-butyl-2,4-dimethylimidazole);4,5-ditert-butyl-1,2-dimethylimidazole;bis(4,5-ditert-butyl-1,3-dimethylpyrazole);4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-1-methyltriazole;bis(2,3-ditert-butyl-1,4,5-trimethylpyrrole)
CID 159342822
1-Cyclopropyl-5-propan-2-ylimidazole;5-cyclopropyl-1-propan-2-ylimidazole;bis(4-cyclopropyl-3-propan-2-yl-1,2-oxazole);4-cyclopropyl-5-propan-2-yl-1,2-oxazole;bis(4-cyclopropyl-3-propan-2-yl-1,2,4-triazole);bis(5-cyclopropyl-1-propan-2-yltriazole);1-propan-2-ylimidazole;1-propan-2-yltriazole
CID 159449120
4-Tert-butyl-3,5-di(propan-2-yl)-1,2-oxazole;3,4,5-tri(propan-2-yl)-1,2-oxazole;bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole
CID 159817992
3,5-Dimethyl-4-propan-2-yl-1,2-oxazole;tetrakis(1,4-dimethyl-5-propan-2-yltriazole);5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;(1-methyl-5-propan-2-ylimidazol-4-yl)methanol;(1-methyl-5-propan-2-yltriazol-4-yl)methanol
CID 160756156
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
1-Cyclopropyl-5-propan-2-ylimidazole;5-cyclopropyl-1-propan-2-ylimidazole;bis(4-cyclopropyl-3-propan-2-yl-1,2-oxazole);4-cyclopropyl-5-propan-2-yl-1,2-oxazole;bis(4-cyclopropyl-3-propan-2-yl-1,2,4-triazole);5-cyclopropyl-1-propan-2-yltriazole;1-propan-2-ylimidazole
CID 161031679
4,5-Dimethyl-1-propan-2-ylimidazole;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;4,5-dimethyl-1-propan-2-ylpyrazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole
CID 161061524

Frequently Asked Questions

What is the IUPAC name of bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole?
The IUPAC name of bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole (CID 158387714) is bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole.
What is the SMILES notation for bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole?
The canonical SMILES for bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole is CC(C)c1nnc(C(C)C)n1C(C)C.CC(C)c1nnn(C(C)C)c1C(C)C.CC(C)c1nnn(C(C)C)c1C(C)C.CC(C)c1noc(C(C)C)c1C(C)C.CC(C)c1noc(C(C)C)c1C(C)C.
What is the InChIKey of bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole?
The InChIKey is GWOIFRUPPWTJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H21NO.3C11H21N3/c2*1-7(2)10-11(8(3)4)13-14-12(10)9(5)6;1-7(2)10-12-13-11(8(3)4)14(10)9(5)6;2*1-7(2)10-11(8(3)4)14(9(5)6)13-12-10/h5*7-9H,1-6H3.
What are the key properties of bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole?
bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole has a molecular weight of 976.54 g/mol, XLogP of 17.41, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4,5-tri(propan-2-yl)-1,2-oxazole);bis(1,4,5-tri(propan-2-yl)triazole);3,4,5-tri(propan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 158387714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).