(1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane

C8H12N4 — CID 67987549

IUPAC(1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane
SMILESc1cn(CC2[C@H]3CNC[C@@H]23)nn1
InChIInChI=1S/C8H12N4/c1-2-12(11-10-1)5-8-6-3-9-4-7(6)8/h1-2,6-9H,3-5H2/t6-,7+,8?
InChIKeyNXTDSORGLCBFCK-DHBOJHSNSA-N
MW164.21 g/mol
LogP-0.26
Rot. Bonds2

About (1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane

(1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 67987549) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is (1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID67987549
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name(1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane
SMILESc1cn(CC2[C@H]3CNC[C@@H]23)nn1
InChIInChI=1S/C8H12N4/c1-2-12(11-10-1)5-8-6-3-9-4-7(6)8/h1-2,6-9H,3-5H2/t6-,7+,8?
InChIKeyNXTDSORGLCBFCK-DHBOJHSNSA-N
XLogP-0.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane (CID 67987549) is (1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane is c1cn(CC2[C@H]3CNC[C@@H]23)nn1.
What is the InChIKey of (1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is NXTDSORGLCBFCK-DHBOJHSNSA-N. The full InChI is InChI=1S/C8H12N4/c1-2-12(11-10-1)5-8-6-3-9-4-7(6)8/h1-2,6-9H,3-5H2/t6-,7+,8?.
What are the key properties of (1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane?
(1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 164.21 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(triazol-1-ylmethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 67987549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).