3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride

C8H15Cl2N5O — CID 126836957

IUPAC3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
SMILESCN1CCn2c(CCN)nnc2C1=O.Cl.Cl
InChIInChI=1S/C8H13N5O.2ClH/c1-12-4-5-13-6(2-3-9)10-11-7(13)8(12)14;;/h2-5,9H2,1H3;2*1H
InChIKeyGFIRLYPRRZCIPQ-UHFFFAOYSA-N
MW268.15 g/mol
LogP-0.29
Rot. Bonds2

About 3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride

3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride (PubChem CID 126836957) has the molecular formula C8H15Cl2N5O and a molecular weight of 268.15 g/mol. Its IUPAC name is 3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
PubChem CID126836957
Molecular FormulaC8H15Cl2N5O
Molecular Weight268.15 g/mol
Exact Mass267.07
IUPAC Name3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
SMILESCN1CCn2c(CCN)nnc2C1=O.Cl.Cl
InChIInChI=1S/C8H13N5O.2ClH/c1-12-4-5-13-6(2-3-9)10-11-7(13)8(12)14;;/h2-5,9H2,1H3;2*1H
InChIKeyGFIRLYPRRZCIPQ-UHFFFAOYSA-N
XLogP-0.29
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride?
The IUPAC name of 3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride (CID 126836957) is 3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride.
What is the SMILES notation for 3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride?
The canonical SMILES for 3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride is CN1CCn2c(CCN)nnc2C1=O.Cl.Cl.
What is the InChIKey of 3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride?
The InChIKey is GFIRLYPRRZCIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O.2ClH/c1-12-4-5-13-6(2-3-9)10-11-7(13)8(12)14;;/h2-5,9H2,1H3;2*1H.
What are the key properties of 3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride?
3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride has a molecular weight of 268.15 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride is sourced from PubChem (CID 126836957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).