4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane

C8H12N4 — CID 15663648

IUPAC4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
SMILESc1ncn(C23CCN(CC2)C3)n1
InChIInChI=1S/C8H12N4/c1-3-11-4-2-8(1,5-11)12-7-9-6-10-12/h6-7H,1-5H2
InChIKeyUONNMWYXLBXLFK-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.08
Rot. Bonds1

About 4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane

4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane (PubChem CID 15663648) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
PubChem CID15663648
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
SMILESc1ncn(C23CCN(CC2)C3)n1
InChIInChI=1S/C8H12N4/c1-3-11-4-2-8(1,5-11)12-7-9-6-10-12/h6-7H,1-5H2
InChIKeyUONNMWYXLBXLFK-UHFFFAOYSA-N
XLogP0.08
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane?
The IUPAC name of 4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane (CID 15663648) is 4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane is c1ncn(C23CCN(CC2)C3)n1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane?
The InChIKey is UONNMWYXLBXLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-3-11-4-2-8(1,5-11)12-7-9-6-10-12/h6-7H,1-5H2.
What are the key properties of 4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane?
4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane has a molecular weight of 164.21 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 15663648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).