8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C18H12F2N4OS — CID 135656084

IUPAC8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2ccc(F)cc2)nc2c(-c3ccc(F)cc3)cnn12
InChIInChI=1S/C18H12F2N4OS/c19-13-5-1-11(2-6-13)10-26-17-22-16-15(9-21-24(16)18(25)23-17)12-3-7-14(20)8-4-12/h1-9H,10H2,(H,22,23,25)
InChIKeySJFGLFOZKVGQBG-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.66
Rot. Bonds4

About 8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135656084) has the molecular formula C18H12F2N4OS and a molecular weight of 370.38 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135656084
Molecular FormulaC18H12F2N4OS
Molecular Weight370.38 g/mol
Exact Mass370.07
IUPAC Name8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2ccc(F)cc2)nc2c(-c3ccc(F)cc3)cnn12
InChIInChI=1S/C18H12F2N4OS/c19-13-5-1-11(2-6-13)10-26-17-22-16-15(9-21-24(16)18(25)23-17)12-3-7-14(20)8-4-12/h1-9H,10H2,(H,22,23,25)
InChIKeySJFGLFOZKVGQBG-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 8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135656084) is 8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(SCc2ccc(F)cc2)nc2c(-c3ccc(F)cc3)cnn12.
What is the InChIKey of 8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is SJFGLFOZKVGQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4OS/c19-13-5-1-11(2-6-13)10-26-17-22-16-15(9-21-24(16)18(25)23-17)12-3-7-14(20)8-4-12/h1-9H,10H2,(H,22,23,25).
What are the key properties of 8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]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 8-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135656084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).