1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole

C70H133N21 — CID 159450272

About 1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole

1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole (PubChem CID 159450272) has the molecular formula C70H133N21 and a molecular weight of 1268.98 g/mol. Its IUPAC name is 1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole.

Molecular Properties

• Compound Name: 1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole
• PubChem CID: 159450272
• Molecular Formula: C70H133N21
• Molecular Weight: 1268.98 g/mol
• Exact Mass: 1268.11
• IUPAC Name: 1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole
• SMILES: CC(C)(C)C1=NC(C(C)(C)C)N=N1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnn(C(C)(C)C)n1.CC(C)(C)c1n[nH]nc1C(C)(C)C.CC(C)(C)c1ncn(C(C)(C)C)n1.CC(C)(C)c1ncnn1C(C)(C)C.CC(C)(C)c1nncn1C(C)(C)C
• InChI: InChI=1S/7C10H19N3/c1-9(2,3)8-12-11-7-13(8)10(4,5)6;1-9(2,3)8-11-7-13(12-8)10(4,5)6;1-9(2,3)8-11-7-12-13(8)10(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-9(2,3)8-7-13(12-11-8)10(4,5)6;1-9(2,3)8-7-11-13(12-8)10(4,5)6;1-9(2,3)7-8(10(4,5)6)12-13-11-7/h6*7H,1-6H3;1-6H3,(H,11,12,13)
• InChIKey: LTHATJQJICCPKB-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 232.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.98
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole?

The IUPAC name of 1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole (CID 159450272) is 1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole.

What is the SMILES notation for 1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole?

The canonical SMILES for 1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole is CC(C)(C)C1=NC(C(C)(C)C)N=N1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnn(C(C)(C)C)n1.CC(C)(C)c1n[nH]nc1C(C)(C)C.CC(C)(C)c1ncn(C(C)(C)C)n1.CC(C)(C)c1ncnn1C(C)(C)C.CC(C)(C)c1nncn1C(C)(C)C.

What is the InChIKey of 1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole?

The InChIKey is LTHATJQJICCPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/7C10H19N3/c1-9(2,3)8-12-11-7-13(8)10(4,5)6;1-9(2,3)8-11-7-13(12-8)10(4,5)6;1-9(2,3)8-11-7-12-13(8)10(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6;1-9(2,3)8-7-13(12-11-8)10(4,5)6;1-9(2,3)8-7-11-13(12-8)10(4,5)6;1-9(2,3)7-8(10(4,5)6)12-13-11-7/h6*7H,1-6H3;1-6H3,(H,11,12,13).

What are the key properties of 1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole?

1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole has a molecular weight of 1268.98 g/mol, XLogP of 17.32, 0 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-ditert-butyl-1,2,4-triazole;1,4-ditert-butyltriazole;1,5-ditert-butyl-1,2,4-triazole;2,4-ditert-butyltriazole;3,4-ditert-butyl-1,2,4-triazole;3,5-ditert-butyl-3H-1,2,4-triazole;4,5-ditert-butyl-2H-triazole is sourced from PubChem (CID 159450272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).