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

C20H14ClF3N4OS — CID 66824576

IUPAC7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(Cl)cccc1-n1ccn2c(SCc3ccccc3C(F)(F)F)nnc2c1=O
InChIInChI=1S/C20H14ClF3N4OS/c1-12-15(21)7-4-8-16(12)27-9-10-28-17(18(27)29)25-26-19(28)30-11-13-5-2-3-6-14(13)20(22,23)24/h2-10H,11H2,1H3
InChIKeyWXHZWJBLCSAOKP-UHFFFAOYSA-N
MW450.87 g/mol
LogP5.15
Rot. Bonds4

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

7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 66824576) has the molecular formula C20H14ClF3N4OS and a molecular weight of 450.87 g/mol. Its IUPAC name is 7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID66824576
Molecular FormulaC20H14ClF3N4OS
Molecular Weight450.87 g/mol
Exact Mass450.05
IUPAC Name7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(Cl)cccc1-n1ccn2c(SCc3ccccc3C(F)(F)F)nnc2c1=O
InChIInChI=1S/C20H14ClF3N4OS/c1-12-15(21)7-4-8-16(12)27-9-10-28-17(18(27)29)25-26-19(28)30-11-13-5-2-3-6-14(13)20(22,23)24/h2-10H,11H2,1H3
InChIKeyWXHZWJBLCSAOKP-UHFFFAOYSA-N
XLogP5.15
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 66824576) is 7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1c(Cl)cccc1-n1ccn2c(SCc3ccccc3C(F)(F)F)nnc2c1=O.
What is the InChIKey of 7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is WXHZWJBLCSAOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4OS/c1-12-15(21)7-4-8-16(12)27-9-10-28-17(18(27)29)25-26-19(28)30-11-13-5-2-3-6-14(13)20(22,23)24/h2-10H,11H2,1H3.
What are the key properties of 7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 450.87 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-methylphenyl)-3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 66824576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).