2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C18H12F2N4OS — CID 27373831

IUPAC2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=c1[nH]nc(SCc2cccc(F)c2)n2nc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C18H12F2N4OS/c19-13-6-4-12(5-7-13)15-9-16-17(25)21-22-18(24(16)23-15)26-10-11-2-1-3-14(20)8-11/h1-9H,10H2,(H,21,25)
InChIKeyCRILSWXIBVGPIO-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.66
Rot. Bonds4

About 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 27373831) has the molecular formula C18H12F2N4OS and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID27373831
Molecular FormulaC18H12F2N4OS
Molecular Weight370.38 g/mol
Exact Mass370.07
IUPAC Name2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=c1[nH]nc(SCc2cccc(F)c2)n2nc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C18H12F2N4OS/c19-13-6-4-12(5-7-13)15-9-16-17(25)21-22-18(24(16)23-15)26-10-11-2-1-3-14(20)8-11/h1-9H,10H2,(H,21,25)
InChIKeyCRILSWXIBVGPIO-UHFFFAOYSA-N
XLogP3.66
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 27373831) is 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is O=c1[nH]nc(SCc2cccc(F)c2)n2nc(-c3ccc(F)cc3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is CRILSWXIBVGPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4OS/c19-13-6-4-12(5-7-13)15-9-16-17(25)21-22-18(24(16)23-15)26-10-11-2-1-3-14(20)8-11/h1-9H,10H2,(H,21,25).
What are the key properties of 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 370.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 27373831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).