7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C18H15ClN6O3 — CID 123428040

IUPAC7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCC1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H15ClN6O3/c1-10-7-25-16(13-6-20-2-3-21-13)22-23-17(25)18(26)24(10)8-11-4-14-15(5-12(11)19)28-9-27-14/h2-6,10H,7-9H2,1H3
InChIKeyUEGDCDFUXYYEBM-UHFFFAOYSA-N
MW398.81 g/mol
LogP2.16
Rot. Bonds3

About 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 123428040) has the molecular formula C18H15ClN6O3 and a molecular weight of 398.81 g/mol. Its IUPAC name is 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID123428040
Molecular FormulaC18H15ClN6O3
Molecular Weight398.81 g/mol
Exact Mass398.09
IUPAC Name7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCC1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H15ClN6O3/c1-10-7-25-16(13-6-20-2-3-21-13)22-23-17(25)18(26)24(10)8-11-4-14-15(5-12(11)19)28-9-27-14/h2-6,10H,7-9H2,1H3
InChIKeyUEGDCDFUXYYEBM-UHFFFAOYSA-N
XLogP2.16
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 123428040) is 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is CC1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is UEGDCDFUXYYEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O3/c1-10-7-25-16(13-6-20-2-3-21-13)22-23-17(25)18(26)24(10)8-11-4-14-15(5-12(11)19)28-9-27-14/h2-6,10H,7-9H2,1H3.
What are the key properties of 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 398.81 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 123428040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).