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

C18H12ClFN4OS — CID 136949611

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2ccccc2Cl)nc2c(-c3ccc(F)cc3)cnn12
InChIInChI=1S/C18H12ClFN4OS/c19-15-4-2-1-3-12(15)10-26-17-22-16-14(9-21-24(16)18(25)23-17)11-5-7-13(20)8-6-11/h1-9H,10H2,(H,22,23,25)
InChIKeyAQBKLNCQGUHQAI-UHFFFAOYSA-N
MW386.84 g/mol
LogP4.17
Rot. Bonds4

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

2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949611) has the molecular formula C18H12ClFN4OS and a molecular weight of 386.84 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949611
Molecular FormulaC18H12ClFN4OS
Molecular Weight386.84 g/mol
Exact Mass386.04
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2ccccc2Cl)nc2c(-c3ccc(F)cc3)cnn12
InChIInChI=1S/C18H12ClFN4OS/c19-15-4-2-1-3-12(15)10-26-17-22-16-14(9-21-24(16)18(25)23-17)11-5-7-13(20)8-6-11/h1-9H,10H2,(H,22,23,25)
InChIKeyAQBKLNCQGUHQAI-UHFFFAOYSA-N
XLogP4.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949611) is 2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(SCc2ccccc2Cl)nc2c(-c3ccc(F)cc3)cnn12.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is AQBKLNCQGUHQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4OS/c19-15-4-2-1-3-12(15)10-26-17-22-16-14(9-21-24(16)18(25)23-17)11-5-7-13(20)8-6-11/h1-9H,10H2,(H,22,23,25).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 386.84 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).