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

C18H14ClFN4OS — CID 75551837

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C1C2NN=C(SCc3ccc(Cl)cc3)N2C=CN1c1cccc(F)c1
InChIInChI=1S/C18H14ClFN4OS/c19-13-6-4-12(5-7-13)11-26-18-22-21-16-17(25)23(8-9-24(16)18)15-3-1-2-14(20)10-15/h1-10,16,21H,11H2
InChIKeyNBMVOCYPNPCTCI-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.73
Rot. Bonds3

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

3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 75551837) has the molecular formula C18H14ClFN4OS and a molecular weight of 388.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID75551837
Molecular FormulaC18H14ClFN4OS
Molecular Weight388.86 g/mol
Exact Mass388.06
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C1C2NN=C(SCc3ccc(Cl)cc3)N2C=CN1c1cccc(F)c1
InChIInChI=1S/C18H14ClFN4OS/c19-13-6-4-12(5-7-13)11-26-18-22-21-16-17(25)23(8-9-24(16)18)15-3-1-2-14(20)10-15/h1-10,16,21H,11H2
InChIKeyNBMVOCYPNPCTCI-UHFFFAOYSA-N
XLogP3.73
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 75551837) is 3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=C1C2NN=C(SCc3ccc(Cl)cc3)N2C=CN1c1cccc(F)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is NBMVOCYPNPCTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4OS/c19-13-6-4-12(5-7-13)11-26-18-22-21-16-17(25)23(8-9-24(16)18)15-3-1-2-14(20)10-15/h1-10,16,21H,11H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 388.86 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 75551837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).