3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride

C8H14Cl2N4 — CID 19610936

IUPAC3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride
SMILESCl.Cl.c1ncn(C2CN3CCC2C3)n1
InChIInChI=1S/C8H12N4.2ClH/c1-2-11-3-7(1)8(4-11)12-6-9-5-10-12;;/h5-8H,1-4H2;2*1H
InChIKeyYUYPBANHIJPSOA-UHFFFAOYSA-N
MW237.13 g/mol
LogP1.00
Rot. Bonds1

About 3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride

3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride (PubChem CID 19610936) has the molecular formula C8H14Cl2N4 and a molecular weight of 237.13 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride
PubChem CID19610936
Molecular FormulaC8H14Cl2N4
Molecular Weight237.13 g/mol
Exact Mass236.06
IUPAC Name3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride
SMILESCl.Cl.c1ncn(C2CN3CCC2C3)n1
InChIInChI=1S/C8H12N4.2ClH/c1-2-11-3-7(1)8(4-11)12-6-9-5-10-12;;/h5-8H,1-4H2;2*1H
InChIKeyYUYPBANHIJPSOA-UHFFFAOYSA-N
XLogP1.00
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride?
The IUPAC name of 3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride (CID 19610936) is 3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride is Cl.Cl.c1ncn(C2CN3CCC2C3)n1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride?
The InChIKey is YUYPBANHIJPSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4.2ClH/c1-2-11-3-7(1)8(4-11)12-6-9-5-10-12;;/h5-8H,1-4H2;2*1H.
What are the key properties of 3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride?
3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride has a molecular weight of 237.13 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride is sourced from PubChem (CID 19610936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).