3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane

C12H20N4 — CID 118230656

IUPAC3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane
SMILESCC(C)(C)N1CC2CC2C(n2cnnc2)C1
InChIInChI=1S/C12H20N4/c1-12(2,3)16-5-9-4-10(9)11(6-16)15-7-13-14-8-15/h7-11H,4-6H2,1-3H3
InChIKeyBKUWZZWPKDIQAL-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.57
Rot. Bonds1

About 3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane

3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane (PubChem CID 118230656) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane
PubChem CID118230656
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane
SMILESCC(C)(C)N1CC2CC2C(n2cnnc2)C1
InChIInChI=1S/C12H20N4/c1-12(2,3)16-5-9-4-10(9)11(6-16)15-7-13-14-8-15/h7-11H,4-6H2,1-3H3
InChIKeyBKUWZZWPKDIQAL-UHFFFAOYSA-N
XLogP1.57
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
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1,3,5-tritert-butylpiperidine
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5-tert-butyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane (CID 118230656) is 3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane is CC(C)(C)N1CC2CC2C(n2cnnc2)C1.
What is the InChIKey of 3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is BKUWZZWPKDIQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-12(2,3)16-5-9-4-10(9)11(6-16)15-7-13-14-8-15/h7-11H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane?
3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 220.32 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(1,2,4-triazol-4-yl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 118230656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).