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

C9H16Cl2N4 — CID 19610950

IUPAC3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride
SMILESCc1ncn(C2CN3CCC2C3)n1.Cl.Cl
InChIInChI=1S/C9H14N4.2ClH/c1-7-10-6-13(11-7)9-5-12-3-2-8(9)4-12;;/h6,8-9H,2-5H2,1H3;2*1H
InChIKeySRKZAQVJJSXGFP-UHFFFAOYSA-N
MW251.16 g/mol
LogP1.31
Rot. Bonds1

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

3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride (PubChem CID 19610950) has the molecular formula C9H16Cl2N4 and a molecular weight of 251.16 g/mol. Its IUPAC name is 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride.

Molecular Properties

Compound Name3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride
PubChem CID19610950
Molecular FormulaC9H16Cl2N4
Molecular Weight251.16 g/mol
Exact Mass250.08
IUPAC Name3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride
SMILESCc1ncn(C2CN3CCC2C3)n1.Cl.Cl
InChIInChI=1S/C9H14N4.2ClH/c1-7-10-6-13(11-7)9-5-12-3-2-8(9)4-12;;/h6,8-9H,2-5H2,1H3;2*1H
InChIKeySRKZAQVJJSXGFP-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride?
The IUPAC name of 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride (CID 19610950) is 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride.
What is the SMILES notation for 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride?
The canonical SMILES for 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride is Cc1ncn(C2CN3CCC2C3)n1.Cl.Cl.
What is the InChIKey of 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride?
The InChIKey is SRKZAQVJJSXGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4.2ClH/c1-7-10-6-13(11-7)9-5-12-3-2-8(9)4-12;;/h6,8-9H,2-5H2,1H3;2*1H.
What are the key properties of 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride?
3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride has a molecular weight of 251.16 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.1]heptane;dihydrochloride is sourced from PubChem (CID 19610950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).