5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride

C10H18Cl2N4 — CID 19610915

IUPAC5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride
SMILESCc1ncn(C23CCCN(CC2)C3)n1.Cl.Cl
InChIInChI=1S/C10H16N4.2ClH/c1-9-11-8-14(12-9)10-3-2-5-13(7-10)6-4-10;;/h8H,2-7H2,1H3;2*1H
InChIKeyOJRIEGYJGZNFND-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.62
Rot. Bonds1

About 5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride

5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride (PubChem CID 19610915) has the molecular formula C10H18Cl2N4 and a molecular weight of 265.19 g/mol. Its IUPAC name is 5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride.

Molecular Properties

Compound Name5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride
PubChem CID19610915
Molecular FormulaC10H18Cl2N4
Molecular Weight265.19 g/mol
Exact Mass264.09
IUPAC Name5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride
SMILESCc1ncn(C23CCCN(CC2)C3)n1.Cl.Cl
InChIInChI=1S/C10H16N4.2ClH/c1-9-11-8-14(12-9)10-3-2-5-13(7-10)6-4-10;;/h8H,2-7H2,1H3;2*1H
InChIKeyOJRIEGYJGZNFND-UHFFFAOYSA-N
XLogP1.62
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.62
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-(3-Methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane
CID 15663651
5-(3-Methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane
CID 15663678
8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
CID 56711732
(8-syn)-3-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
CID 77083983
2-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane dihydrochloride
CID 56750221
5-(1,2,4-Triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride
CID 19610926
3-(3-Methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride
CID 19610950
7-(3-methylhexan-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 155472783
11-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
CID 56758125
[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-methylazepan-4-yl]methanamine
CID 65074948
[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-propan-2-ylazepan-4-yl]methanamine
CID 65075832

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride?
The IUPAC name of 5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride (CID 19610915) is 5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride.
What is the SMILES notation for 5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride?
The canonical SMILES for 5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride is Cc1ncn(C23CCCN(CC2)C3)n1.Cl.Cl.
What is the InChIKey of 5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride?
The InChIKey is OJRIEGYJGZNFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4.2ClH/c1-9-11-8-14(12-9)10-3-2-5-13(7-10)6-4-10;;/h8H,2-7H2,1H3;2*1H.
What are the key properties of 5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride?
5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride has a molecular weight of 265.19 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[3.2.1]octane;dihydrochloride is sourced from PubChem (CID 19610915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).