1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole

C16H23N5 — CID 71191904

IUPAC1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole
SMILESCC(C)(C)N1C2CCC1CN(n1nnc3ccccc31)C2
InChIInChI=1S/C16H23N5/c1-16(2,3)20-12-8-9-13(20)11-19(10-12)21-15-7-5-4-6-14(15)17-18-21/h4-7,12-13H,8-11H2,1-3H3
InChIKeyQESUWNUQZPVJMP-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.01
Rot. Bonds1

About 1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole

1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole (PubChem CID 71191904) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole.

Molecular Properties

Compound Name1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole
PubChem CID71191904
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole
SMILESCC(C)(C)N1C2CCC1CN(n1nnc3ccccc31)C2
InChIInChI=1S/C16H23N5/c1-16(2,3)20-12-8-9-13(20)11-19(10-12)21-15-7-5-4-6-14(15)17-18-21/h4-7,12-13H,8-11H2,1-3H3
InChIKeyQESUWNUQZPVJMP-UHFFFAOYSA-N
XLogP2.01
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole?
The IUPAC name of 1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole (CID 71191904) is 1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole.
What is the SMILES notation for 1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole?
The canonical SMILES for 1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole is CC(C)(C)N1C2CCC1CN(n1nnc3ccccc31)C2.
What is the InChIKey of 1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole?
The InChIKey is QESUWNUQZPVJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-16(2,3)20-12-8-9-13(20)11-19(10-12)21-15-7-5-4-6-14(15)17-18-21/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole?
1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole has a molecular weight of 285.39 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzotriazole is sourced from PubChem (CID 71191904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).