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

C130H233N20O2S7+ — CID 161291599

IUPAC3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);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)c1cc(C(C)(C)C)sn1.CC(C)(C)c1cc(C(C)(C)C)sn1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1csc(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)s1.CC(C)(C)c1nsc(C(C)(C)C)n1.CC(C)(C)c1nsc(C(C)(C)C)n1.CCn1nc(C(C)(C)C)nc1C(C)(C)C.C[N+]1=C(C(C)(C)C)CN=C1C(C)(C)C
InChIInChI=1S/C12H23N3.C12H23N2.2C11H19NO.4C11H19NS.C10H19N3.3C10H18N2S/c1-8-15-10(12(5,6)7)13-9(14-15)11(2,3)4;1-11(2,3)9-8-13-10(14(9)7)12(4,5)6;2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)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;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6/h8H2,1-7H3;8H2,1-7H3;6*7H,1-6H3;1-6H3,(H,11,12,13);3*1-6H3/q;+1;;;;;;;;;;
InChIKeyYIKOBYZETZMFQC-UHFFFAOYSA-N
MW2332.90 g/mol
LogP38.76
Rot. Bonds1

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

3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole (PubChem CID 161291599) has the molecular formula C130H233N20O2S7+ and a molecular weight of 2332.90 g/mol. Its IUPAC name is 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole
PubChem CID161291599
Molecular FormulaC130H233N20O2S7+
Molecular Weight2332.90 g/mol
Exact Mass2330.68
IUPAC Name3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);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)c1cc(C(C)(C)C)sn1.CC(C)(C)c1cc(C(C)(C)C)sn1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1csc(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)s1.CC(C)(C)c1nsc(C(C)(C)C)n1.CC(C)(C)c1nsc(C(C)(C)C)n1.CCn1nc(C(C)(C)C)nc1C(C)(C)C.C[N+]1=C(C(C)(C)C)CN=C1C(C)(C)C
InChIInChI=1S/C12H23N3.C12H23N2.2C11H19NO.4C11H19NS.C10H19N3.3C10H18N2S/c1-8-15-10(12(5,6)7)13-9(14-15)11(2,3)4;1-11(2,3)9-8-13-10(14(9)7)12(4,5)6;2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)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;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6/h8H2,1-7H3;8H2,1-7H3;6*7H,1-6H3;1-6H3,(H,11,12,13);3*1-6H3/q;+1;;;;;;;;;;
InChIKeyYIKOBYZETZMFQC-UHFFFAOYSA-N
XLogP38.76
TPSA268.61 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds1
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002332.90
LogP ≤ 538.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);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;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole?
The IUPAC name of 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole (CID 161291599) is 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);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;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole?
The canonical SMILES for 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);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)c1cc(C(C)(C)C)sn1.CC(C)(C)c1cc(C(C)(C)C)sn1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1csc(C(C)(C)C)n1.CC(C)(C)c1n[nH]c(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)s1.CC(C)(C)c1nsc(C(C)(C)C)n1.CC(C)(C)c1nsc(C(C)(C)C)n1.CCn1nc(C(C)(C)C)nc1C(C)(C)C.C[N+]1=C(C(C)(C)C)CN=C1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole?
The InChIKey is YIKOBYZETZMFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3.C12H23N2.2C11H19NO.4C11H19NS.C10H19N3.3C10H18N2S/c1-8-15-10(12(5,6)7)13-9(14-15)11(2,3)4;1-11(2,3)9-8-13-10(14(9)7)12(4,5)6;2*1-10(2,3)8-7-9(13-12-8)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)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;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6/h8H2,1-7H3;8H2,1-7H3;6*7H,1-6H3;1-6H3,(H,11,12,13);3*1-6H3/q;+1;;;;;;;;;;.
What are the key properties of 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole?
3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole has a molecular weight of 2332.90 g/mol, XLogP of 38.76, 1 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1-ethyl-1,2,4-triazole;2,5-ditert-butyl-1-methyl-4H-imidazol-1-ium;bis(3,5-ditert-butyl-1,2-oxazole);2,5-ditert-butyl-1,3,4-thiadiazole;bis(3,5-ditert-butyl-1,2,4-thiadiazole);2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;bis(3,5-ditert-butyl-1,2-thiazole);3,5-ditert-butyl-1H-1,2,4-triazole is sourced from PubChem (CID 161291599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).