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

C17H14Cl2N6O — CID 86279350

IUPAC(6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C17H14Cl2N6O/c1-10-8-25-15(13-7-20-5-6-21-13)22-23-16(25)17(26)24(10)9-11-3-2-4-12(18)14(11)19/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyMALWKRIWHLIWMW-JTQLQIEISA-N
MW389.25 g/mol
LogP3.09
Rot. Bonds3

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

(6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279350) has the molecular formula C17H14Cl2N6O and a molecular weight of 389.25 g/mol. Its IUPAC name is (6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name(6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279350
Molecular FormulaC17H14Cl2N6O
Molecular Weight389.25 g/mol
Exact Mass388.06
IUPAC Name(6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C17H14Cl2N6O/c1-10-8-25-15(13-7-20-5-6-21-13)22-23-16(25)17(26)24(10)9-11-3-2-4-12(18)14(11)19/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyMALWKRIWHLIWMW-JTQLQIEISA-N
XLogP3.09
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of (6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279350) is (6S)-7-[(2,3-dichlorophenyl)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 (6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for (6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cccc(Cl)c1Cl.
What is the InChIKey of (6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is MALWKRIWHLIWMW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14Cl2N6O/c1-10-8-25-15(13-7-20-5-6-21-13)22-23-16(25)17(26)24(10)9-11-3-2-4-12(18)14(11)19/h2-7,10H,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-7-[(2,3-dichlorophenyl)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 389.25 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(2,3-dichlorophenyl)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 86279350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).