3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine)

C112H150N44 — CID 158308275

About 3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine)

3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine) (PubChem CID 158308275) has the molecular formula C112H150N44 and a molecular weight of 2112.74 g/mol. Its IUPAC name is 3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine).

Molecular Properties

• Compound Name: 3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine)
• PubChem CID: 158308275
• Molecular Formula: C112H150N44
• Molecular Weight: 2112.74 g/mol
• Exact Mass: 2111.31
• IUPAC Name: 3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine)
• SMILES: CC(C)(C)N1N=NC2C=NC=NC21.CC(C)(C)c1ccc2cncnn12.CC(C)(C)c1cnc2cncnn12.CC(C)(C)c1cnn2cncnc12.CC(C)(C)n1ccc2cncnc21.CC(C)(C)n1cnc2ccccc21.CC(C)(C)n1cnc2cnccc21.CC(C)(C)n1cnc2cncnc21.CC(C)(C)n1cnc2cncnc21.CC(C)(C)n1nnc2cccnc21.CC(C)(C)n1nnc2cnccc21.CC(C)(C)n1nnc2cnccc21
• InChI: InChI=1S/C11H14N2.3C10H13N3.7C9H12N4.C8H13N5/c1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-10(2,3)13-7-12-8-6-11-5-4-9(8)13;1-10(2,3)13-5-4-8-6-11-7-12-9(8)13;1-10(2,3)9-5-4-8-6-11-7-12-13(8)9;2*1-9(2,3)13-6-12-7-4-10-5-11-8(7)13;1-9(2,3)7-4-12-13-6-10-5-11-8(7)13;1-9(2,3)7-4-11-8-5-10-6-12-13(7)8;2*1-9(2,3)13-8-4-5-10-6-7(8)11-12-13;1-9(2,3)13-8-7(11-12-13)5-4-6-10-8;1-8(2,3)13-7-6(11-12-13)4-9-5-10-7/h4-8H,1-3H3;3*4-7H,1-3H3;7*4-6H,1-3H3;4-7H,1-3H3
• InChIKey: GNJBOGNZMRPLLM-UHFFFAOYSA-N
• XLogP: 21.22
• TPSA: 466.27 Ų
• H-Bond Acceptors: 44
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2112.74
LogP ≤ 5	21.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine)?

The IUPAC name of 3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine) (CID 158308275) is 3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine).

What is the SMILES notation for 3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine)?

The canonical SMILES for 3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine) is CC(C)(C)N1N=NC2C=NC=NC21.CC(C)(C)c1ccc2cncnn12.CC(C)(C)c1cnc2cncnn12.CC(C)(C)c1cnn2cncnc12.CC(C)(C)n1ccc2cncnc21.CC(C)(C)n1cnc2ccccc21.CC(C)(C)n1cnc2cnccc21.CC(C)(C)n1cnc2cncnc21.CC(C)(C)n1cnc2cncnc21.CC(C)(C)n1nnc2cccnc21.CC(C)(C)n1nnc2cnccc21.CC(C)(C)n1nnc2cnccc21.

What is the InChIKey of 3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine)?

The InChIKey is GNJBOGNZMRPLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.3C10H13N3.7C9H12N4.C8H13N5/c1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-10(2,3)13-7-12-8-6-11-5-4-9(8)13;1-10(2,3)13-5-4-8-6-11-7-12-9(8)13;1-10(2,3)9-5-4-8-6-11-7-12-13(8)9;2*1-9(2,3)13-6-12-7-4-10-5-11-8(7)13;1-9(2,3)7-4-12-13-6-10-5-11-8(7)13;1-9(2,3)7-4-11-8-5-10-6-12-13(7)8;2*1-9(2,3)13-8-4-5-10-6-7(8)11-12-13;1-9(2,3)13-8-7(11-12-13)5-4-6-10-8;1-8(2,3)13-7-6(11-12-13)4-9-5-10-7/h4-8H,1-3H3;3*4-7H,1-3H3;7*4-6H,1-3H3;4-7H,1-3H3.

What are the key properties of 3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine)?

3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine) has a molecular weight of 2112.74 g/mol, XLogP of 21.22, 0 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-3a,7a-dihydrotriazolo[4,5-d]pyrimidine;1-tert-butylbenzimidazole;1-tert-butylimidazo[4,5-c]pyridine;7-tert-butylimidazo[2,1-f][1,2,4]triazine;bis(9-tert-butylpurine);8-tert-butylpyrazolo[1,5-a][1,3,5]triazine;7-tert-butylpyrrolo[2,3-d]pyrimidine;7-tert-butylpyrrolo[2,1-f][1,2,4]triazine;3-tert-butyltriazolo[4,5-b]pyridine;bis(1-tert-butyltriazolo[4,5-c]pyridine) is sourced from PubChem (CID 158308275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).