3-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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

C128H230N21O2S7+ — CID 159082075

About 3-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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 159082075) has the molecular formula C128H230N21O2S7+ and a molecular weight of 2319.86 g/mol. Its IUPAC name is 3-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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 Name: 3-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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: 159082075
• Molecular Formula: C128H230N21O2S7+
• Molecular Weight: 2319.86 g/mol
• Exact Mass: 2317.66
• IUPAC Name: 3-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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
• SMILES: 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.CC(C)c1[nH]nc(C(C)(C)C)[n+]1C.CCn1nc(C(C)(C)C)nc1C(C)(C)C
• InChI: InChI=1S/C12H23N3.2C11H19NO.4C11H19NS.2C10H19N3.3C10H18N2S/c1-8-15-10(12(5,6)7)13-9(14-15)11(2,3)4;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;1-7(2)8-11-12-9(13(8)6)10(3,4)5;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;6*7H,1-6H3;1-6H3,(H,11,12,13);7H,1-6H3;3*1-6H3/p+1
• InChIKey: MVGQRJURJOQKHC-UHFFFAOYSA-O
• XLogP: 37.84
• TPSA: 285.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 2
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2319.86
LogP ≤ 5	37.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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 159082075) is 3-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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.CC(C)c1[nH]nc(C(C)(C)C)[n+]1C.CCn1nc(C(C)(C)C)nc1C(C)(C)C.

What is the InChIKey of 3-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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 MVGQRJURJOQKHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23N3.2C11H19NO.4C11H19NS.2C10H19N3.3C10H18N2S/c1-8-15-10(12(5,6)7)13-9(14-15)11(2,3)4;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;1-7(2)8-11-12-9(13(8)6)10(3,4)5;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;6*7H,1-6H3;1-6H3,(H,11,12,13);7H,1-6H3;3*1-6H3/p+1.

What are the key properties of 3-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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 2319.86 g/mol, XLogP of 37.84, 2 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-methyl-5-propan-2-yl-1H-1,2,4-triazol-4-ium;3,5-ditert-butyl-1-ethyl-1,2,4-triazole;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 159082075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).