5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride

C9H16Cl2N4 — CID 19610926

IUPAC5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride
SMILESCl.Cl.c1ncn(C23CCCN(CC2)C3)n1
InChIInChI=1S/C9H14N4.2ClH/c1-2-9(13-8-10-7-11-13)3-5-12(4-1)6-9;;/h7-8H,1-6H2;2*1H
InChIKeyRGBBFJKYHPONHT-UHFFFAOYSA-N
MW251.16 g/mol
LogP1.32
Rot. Bonds1

About 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride

5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride (PubChem CID 19610926) has the molecular formula C9H16Cl2N4 and a molecular weight of 251.16 g/mol. Its IUPAC name is 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride.

Molecular Properties

Compound Name5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride
PubChem CID19610926
Molecular FormulaC9H16Cl2N4
Molecular Weight251.16 g/mol
Exact Mass250.08
IUPAC Name5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride
SMILESCl.Cl.c1ncn(C23CCCN(CC2)C3)n1
InChIInChI=1S/C9H14N4.2ClH/c1-2-9(13-8-10-7-11-13)3-5-12(4-1)6-9;;/h7-8H,1-6H2;2*1H
InChIKeyRGBBFJKYHPONHT-UHFFFAOYSA-N
XLogP1.32
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,2,4-Triazol-1-yl)-1-azabicyclo[3.2.1]octane
CID 15663642
4-(1,2,4-Triazol-1-yl)-1-azabicyclo[2.2.1]heptane
CID 15663648
1-(1-Azabicyclo[3.2.1]octan-5-yl)-1,2,4-triazol-3-amine
CID 15663657
5-(3-Methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane
CID 15663678
(2R)-1-(cyclopentylmethyl)-2-(1,2,4-triazol-1-ylmethyl)piperidine
CID 95978853
5-(Tetrazol-1-yl)-1-azabicyclo[3.2.1]octane
CID 19610878
5-(3-Methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride
CID 19610915
3-(1,2,4-Triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride
CID 19610936
2-(1-Azabicyclo[3.2.1]octan-5-yl)-1,2,4-triazol-3-amine
CID 67612455
1-(Cyclopentylmethyl)-2-(1,2,4-triazol-1-ylmethyl)piperidine
CID 72043962
(2S)-1-(cyclopentylmethyl)-2-(1,2,4-triazol-1-ylmethyl)piperidine
CID 95978852
(1R,5S)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
CID 154906559

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride?
The IUPAC name of 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride (CID 19610926) is 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride.
What is the SMILES notation for 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride?
The canonical SMILES for 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride is Cl.Cl.c1ncn(C23CCCN(CC2)C3)n1.
What is the InChIKey of 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride?
The InChIKey is RGBBFJKYHPONHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4.2ClH/c1-2-9(13-8-10-7-11-13)3-5-12(4-1)6-9;;/h7-8H,1-6H2;2*1H.
What are the key properties of 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride?
5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride has a molecular weight of 251.16 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride is sourced from PubChem (CID 19610926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).