7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C18H14ClN5OS — CID 56948223

IUPAC7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(Cl)cccc1-n1ccn2c(SCc3ccccn3)nnc2c1=O
InChIInChI=1S/C18H14ClN5OS/c1-12-14(19)6-4-7-15(12)23-9-10-24-16(17(23)25)21-22-18(24)26-11-13-5-2-3-8-20-13/h2-10H,11H2,1H3
InChIKeyFPRGSXZTRANOTD-UHFFFAOYSA-N
MW383.86 g/mol
LogP3.53
Rot. Bonds4

About 7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 56948223) has the molecular formula C18H14ClN5OS and a molecular weight of 383.86 g/mol. Its IUPAC name is 7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID56948223
Molecular FormulaC18H14ClN5OS
Molecular Weight383.86 g/mol
Exact Mass383.06
IUPAC Name7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(Cl)cccc1-n1ccn2c(SCc3ccccn3)nnc2c1=O
InChIInChI=1S/C18H14ClN5OS/c1-12-14(19)6-4-7-15(12)23-9-10-24-16(17(23)25)21-22-18(24)26-11-13-5-2-3-8-20-13/h2-10H,11H2,1H3
InChIKeyFPRGSXZTRANOTD-UHFFFAOYSA-N
XLogP3.53
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one with MolForge

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Related Compounds

7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane
CID 159732995
7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 66826387
7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 66824576
3-[(3-bromophenyl)methylsulfanyl]-7-(3-chloro-2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56947976
7-(3-chloro-2-methylphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806233
7-(3-chloro-2-methylphenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806234
3-benzylsulfanyl-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948219
3-benzylsulfanyl-7-naphthalen-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948708
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804929
7-(5-chloro-2-methylphenyl)-3-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806516
3-(9H-fluoren-4-ylmethylsulfanyl)-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948222
3-[[2-(3-methylphenyl)phenyl]methylsulfanyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 56948342

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 56948223) is 7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1c(Cl)cccc1-n1ccn2c(SCc3ccccn3)nnc2c1=O.
What is the InChIKey of 7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is FPRGSXZTRANOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS/c1-12-14(19)6-4-7-15(12)23-9-10-24-16(17(23)25)21-22-18(24)26-11-13-5-2-3-8-20-13/h2-10H,11H2,1H3.
What are the key properties of 7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 383.86 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-methylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 56948223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).