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

C65H120N13O2S+ — CID 161153792

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);2,5-ditert-butyl-1,3,4-thiadiazole;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.CC(C)(C)c1nnc(C(C)(C)C)s1.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.C10H18N2S/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;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h8H2,1-7H3;1-7H3;2*7H,1-6H3;1-6H3,(H,11,12,13);1-6H3/p+1
InChIKeyUIODIFAKSYVYFF-UHFFFAOYSA-O
MW1147.83 g/mol
LogP16.79
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);2,5-ditert-butyl-1,3,4-thiadiazole;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);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole (PubChem CID 161153792) has the molecular formula C65H120N13O2S+ and a molecular weight of 1147.83 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);2,5-ditert-butyl-1,3,4-thiadiazole;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);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole
PubChem CID161153792
Molecular FormulaC65H120N13O2S+
Molecular Weight1147.83 g/mol
Exact Mass1146.94
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);2,5-ditert-butyl-1,3,4-thiadiazole;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.CC(C)(C)c1nnc(C(C)(C)C)s1.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.C10H18N2S/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;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h8H2,1-7H3;1-7H3;2*7H,1-6H3;1-6H3,(H,11,12,13);1-6H3/p+1
InChIKeyUIODIFAKSYVYFF-UHFFFAOYSA-O
XLogP16.79
TPSA182.68 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.83
LogP ≤ 516.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole with MolForge

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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);2,5-ditert-butyl-1,3,4-thiadiazole;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);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole (CID 161153792) 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);2,5-ditert-butyl-1,3,4-thiadiazole;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);2,5-ditert-butyl-1,3,4-thiadiazole;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);2,5-ditert-butyl-1,3,4-thiadiazole;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.CC(C)(C)c1nnc(C(C)(C)C)s1.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);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole?
The InChIKey is UIODIFAKSYVYFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23N3.C11H21N3.2C11H19NO.C10H19N3.C10H18N2S/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;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h8H2,1-7H3;1-7H3;2*7H,1-6H3;1-6H3,(H,11,12,13);1-6H3/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);2,5-ditert-butyl-1,3,4-thiadiazole;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);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole has a molecular weight of 1147.83 g/mol, XLogP of 16.79, 1 rotatable bonds, 2 hydrogen bond donors, and 13 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);2,5-ditert-butyl-1,3,4-thiadiazole;3,5-ditert-butyl-1H-1,2,4-triazole is sourced from PubChem (CID 161153792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).