3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole

C55H102N11O2+ — CID 157062579

IUPAC3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole
SMILESCC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CCn1nc(C(C)(C)C)nc1C(C)(C)C.C[n+]1c(C(C)(C)C)n[nH]c1C(C)(C)C
InChIInChI=1S/C12H23N3.C11H21N3.2C11H19NO.C10H19N3/c1-8-15-10(12(5,6)7)13-9(14-15)11(2,3)4;1-10(2,3)8-12-13-9(14(8)7)11(4,5)6;2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6/h8H2,1-7H3;1-7H3;2*7H,1-6H3;1-6H3,(H,11,12,13)/p+1
InChIKeyNXYHTAXXKUSVFP-UHFFFAOYSA-O
MW949.50 g/mol
LogP13.66
Rot. Bonds1

About 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole

3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole (PubChem CID 157062579) has the molecular formula C55H102N11O2+ and a molecular weight of 949.50 g/mol. Its IUPAC name is 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole
PubChem CID157062579
Molecular FormulaC55H102N11O2+
Molecular Weight949.50 g/mol
Exact Mass948.82
IUPAC Name3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole
SMILESCC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CCn1nc(C(C)(C)C)nc1C(C)(C)C.C[n+]1c(C(C)(C)C)n[nH]c1C(C)(C)C
InChIInChI=1S/C12H23N3.C11H21N3.2C11H19NO.C10H19N3/c1-8-15-10(12(5,6)7)13-9(14-15)11(2,3)4;1-10(2,3)8-12-13-9(14(8)7)11(4,5)6;2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6/h8H2,1-7H3;1-7H3;2*7H,1-6H3;1-6H3,(H,11,12,13)/p+1
InChIKeyNXYHTAXXKUSVFP-UHFFFAOYSA-O
XLogP13.66
TPSA156.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.50
LogP ≤ 513.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole with MolForge

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Related Compounds

3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 158932758
methane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole
CID 159005260
3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane
CID 159099435
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-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 159811763
bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole;methane
CID 160607245
3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole;2,5-dimethyl-1,3,4-oxadiazole
CID 160637464
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
3,5-Ditert-butyl-4,5-dihydro-1,2-oxazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butyl-1,2,4-triazole
CID 160996353
3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 161153792
2,5-Ditert-butyl-1,5-dihydrotetrazole;3,5-ditert-butyl-1,2,4-oxadiazole;3,5-ditert-butyl-1,2-oxazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole
CID 162075355

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole?
The IUPAC name of 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole (CID 157062579) is 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole.
What is the SMILES notation for 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole?
The canonical SMILES for 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole is CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1cc(C(C)(C)C)on1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CCn1nc(C(C)(C)C)nc1C(C)(C)C.C[n+]1c(C(C)(C)C)n[nH]c1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole?
The InChIKey is NXYHTAXXKUSVFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23N3.C11H21N3.2C11H19NO.C10H19N3/c1-8-15-10(12(5,6)7)13-9(14-15)11(2,3)4;1-10(2,3)8-12-13-9(14(8)7)11(4,5)6;2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6/h8H2,1-7H3;1-7H3;2*7H,1-6H3;1-6H3,(H,11,12,13)/p+1.
What are the key properties of 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole?
3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole has a molecular weight of 949.50 g/mol, XLogP of 13.66, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;3,5-ditert-butyl-4-methyl-1H-1,2,4-triazol-4-ium;bis(3,5-ditert-butyl-1,2-oxazole);3,5-ditert-butyl-1H-1,2,4-triazole is sourced from PubChem (CID 157062579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).