(1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride

C12H23Cl2N5 — CID 154906559

IUPAC(1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
SMILESCC(Cn1cncn1)N1C[C@H]2CC[C@@H](C1)C2N.Cl.Cl
InChIInChI=1S/C12H21N5.2ClH/c1-9(4-17-8-14-7-15-17)16-5-10-2-3-11(6-16)12(10)13;;/h7-12H,2-6,13H2,1H3;2*1H/t9?,10-,11+,12?;;
InChIKeyVOEMXTVZHPXPDQ-FSRLKJOWSA-N
MW308.26 g/mol
LogP1.18
Rot. Bonds3

About (1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride

(1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride (PubChem CID 154906559) has the molecular formula C12H23Cl2N5 and a molecular weight of 308.26 g/mol. Its IUPAC name is (1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride.

Molecular Properties

Compound Name(1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
PubChem CID154906559
Molecular FormulaC12H23Cl2N5
Molecular Weight308.26 g/mol
Exact Mass307.13
IUPAC Name(1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
SMILESCC(Cn1cncn1)N1C[C@H]2CC[C@@H](C1)C2N.Cl.Cl
InChIInChI=1S/C12H21N5.2ClH/c1-9(4-17-8-14-7-15-17)16-5-10-2-3-11(6-16)12(10)13;;/h7-12H,2-6,13H2,1H3;2*1H/t9?,10-,11+,12?;;
InChIKeyVOEMXTVZHPXPDQ-FSRLKJOWSA-N
XLogP1.18
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
The IUPAC name of (1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride (CID 154906559) is (1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride.
What is the SMILES notation for (1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
The canonical SMILES for (1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride is CC(Cn1cncn1)N1C[C@H]2CC[C@@H](C1)C2N.Cl.Cl.
What is the InChIKey of (1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
The InChIKey is VOEMXTVZHPXPDQ-FSRLKJOWSA-N. The full InChI is InChI=1S/C12H21N5.2ClH/c1-9(4-17-8-14-7-15-17)16-5-10-2-3-11(6-16)12(10)13;;/h7-12H,2-6,13H2,1H3;2*1H/t9?,10-,11+,12?;;.
What are the key properties of (1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
(1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride has a molecular weight of 308.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride is sourced from PubChem (CID 154906559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).