(1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane

C8H12N4 — CID 176956591

IUPAC(1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane
SMILESc1ncn(C2C[C@@H]3C[C@H](C2)N3)n1
InChIInChI=1S/C8H12N4/c1-6-2-8(3-7(1)11-6)12-5-9-4-10-12/h4-8,11H,1-3H2/t6-,7+,8?
InChIKeyVUBNHJUJCLVEGL-DHBOJHSNSA-N
MW164.21 g/mol
LogP0.34
Rot. Bonds1

About (1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane

(1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane (PubChem CID 176956591) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is (1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane
PubChem CID176956591
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name(1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane
SMILESc1ncn(C2C[C@@H]3C[C@H](C2)N3)n1
InChIInChI=1S/C8H12N4/c1-6-2-8(3-7(1)11-6)12-5-9-4-10-12/h4-8,11H,1-3H2/t6-,7+,8?
InChIKeyVUBNHJUJCLVEGL-DHBOJHSNSA-N
XLogP0.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane?
The IUPAC name of (1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane (CID 176956591) is (1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for (1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane is c1ncn(C2C[C@@H]3C[C@H](C2)N3)n1.
What is the InChIKey of (1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane?
The InChIKey is VUBNHJUJCLVEGL-DHBOJHSNSA-N. The full InChI is InChI=1S/C8H12N4/c1-6-2-8(3-7(1)11-6)12-5-9-4-10-12/h4-8,11H,1-3H2/t6-,7+,8?.
What are the key properties of (1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane?
(1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane has a molecular weight of 164.21 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(1,2,4-triazol-1-yl)-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 176956591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).