7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C19H15BrN4OS — CID 50806324

IUPAC7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccccc1CSc1nnc2c(=O)n(-c3ccc(Br)cc3)ccn12
InChIInChI=1S/C19H15BrN4OS/c1-13-4-2-3-5-14(13)12-26-19-22-21-17-18(25)23(10-11-24(17)19)16-8-6-15(20)7-9-16/h2-11H,12H2,1H3
InChIKeyDPECQFFLJWLAJR-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.24
Rot. Bonds4

About 7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806324) has the molecular formula C19H15BrN4OS and a molecular weight of 427.33 g/mol. Its IUPAC name is 7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50806324
Molecular FormulaC19H15BrN4OS
Molecular Weight427.33 g/mol
Exact Mass426.01
IUPAC Name7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccccc1CSc1nnc2c(=O)n(-c3ccc(Br)cc3)ccn12
InChIInChI=1S/C19H15BrN4OS/c1-13-4-2-3-5-14(13)12-26-19-22-21-17-18(25)23(10-11-24(17)19)16-8-6-15(20)7-9-16/h2-11H,12H2,1H3
InChIKeyDPECQFFLJWLAJR-UHFFFAOYSA-N
XLogP4.24
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806324) is 7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1ccccc1CSc1nnc2c(=O)n(-c3ccc(Br)cc3)ccn12.
What is the InChIKey of 7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is DPECQFFLJWLAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4OS/c1-13-4-2-3-5-14(13)12-26-19-22-21-17-18(25)23(10-11-24(17)19)16-8-6-15(20)7-9-16/h2-11H,12H2,1H3.
What are the key properties of 7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 427.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).