5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole

C11H21N7 — CID 159360607

IUPAC5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole
SMILESCC(C)(C)c1ncn[nH]1.CC(C)(C)c1nn[nH]n1
InChIInChI=1S/C6H11N3.C5H10N4/c1-6(2,3)5-7-4-8-9-5;1-5(2,3)4-6-8-9-7-4/h4H,1-3H3,(H,7,8,9);1-3H3,(H,6,7,8,9)
InChIKeyLIMJIFYAOZMYAU-UHFFFAOYSA-N
MW251.34 g/mol
LogP1.60
Rot. Bonds

About 5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole

5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole (PubChem CID 159360607) has the molecular formula C11H21N7 and a molecular weight of 251.34 g/mol. Its IUPAC name is 5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole
PubChem CID159360607
Molecular FormulaC11H21N7
Molecular Weight251.34 g/mol
Exact Mass251.19
IUPAC Name5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole
SMILESCC(C)(C)c1ncn[nH]1.CC(C)(C)c1nn[nH]n1
InChIInChI=1S/C6H11N3.C5H10N4/c1-6(2,3)5-7-4-8-9-5;1-5(2,3)4-6-8-9-7-4/h4H,1-3H3,(H,7,8,9);1-3H3,(H,6,7,8,9)
InChIKeyLIMJIFYAOZMYAU-UHFFFAOYSA-N
XLogP1.60
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole (CID 159360607) is 5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole is CC(C)(C)c1ncn[nH]1.CC(C)(C)c1nn[nH]n1.
What is the InChIKey of 5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole?
The InChIKey is LIMJIFYAOZMYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3.C5H10N4/c1-6(2,3)5-7-4-8-9-5;1-5(2,3)4-6-8-9-7-4/h4H,1-3H3,(H,7,8,9);1-3H3,(H,6,7,8,9).
What are the key properties of 5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole?
5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole has a molecular weight of 251.34 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2H-tetrazole;5-tert-butyl-1H-1,2,4-triazole is sourced from PubChem (CID 159360607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).