3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C19H17ClN4O2S — CID 75551644

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1ccccc1N1C=CN2C(SCc3ccccc3Cl)=NNC2C1=O
InChIInChI=1S/C19H17ClN4O2S/c1-26-16-9-5-4-8-15(16)23-10-11-24-17(18(23)25)21-22-19(24)27-12-13-6-2-3-7-14(13)20/h2-11,17,21H,12H2,1H3
InChIKeyBMBYMBCZWFAOOZ-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.60
Rot. Bonds4

About 3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 75551644) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID75551644
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1ccccc1N1C=CN2C(SCc3ccccc3Cl)=NNC2C1=O
InChIInChI=1S/C19H17ClN4O2S/c1-26-16-9-5-4-8-15(16)23-10-11-24-17(18(23)25)21-22-19(24)27-12-13-6-2-3-7-14(13)20/h2-11,17,21H,12H2,1H3
InChIKeyBMBYMBCZWFAOOZ-UHFFFAOYSA-N
XLogP3.60
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 75551644) is 3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is COc1ccccc1N1C=CN2C(SCc3ccccc3Cl)=NNC2C1=O.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is BMBYMBCZWFAOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-26-16-9-5-4-8-15(16)23-10-11-24-17(18(23)25)21-22-19(24)27-12-13-6-2-3-7-14(13)20/h2-11,17,21H,12H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 400.89 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 75551644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).