2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C20H17FN4OS — CID 136949713

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(-c2c(C)nn3c(=O)[nH]c(SCc4ccccc4F)nc23)cc1
InChIInChI=1S/C20H17FN4OS/c1-12-7-9-14(10-8-12)17-13(2)24-25-18(17)22-19(23-20(25)26)27-11-15-5-3-4-6-16(15)21/h3-10H,11H2,1-2H3,(H,22,23,26)
InChIKeyUFIJULPBPOXBIO-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.13
Rot. Bonds4

About 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949713) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949713
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(-c2c(C)nn3c(=O)[nH]c(SCc4ccccc4F)nc23)cc1
InChIInChI=1S/C20H17FN4OS/c1-12-7-9-14(10-8-12)17-13(2)24-25-18(17)22-19(23-20(25)26)27-11-15-5-3-4-6-16(15)21/h3-10H,11H2,1-2H3,(H,22,23,26)
InChIKeyUFIJULPBPOXBIO-UHFFFAOYSA-N
XLogP4.13
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949713) is 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1ccc(-c2c(C)nn3c(=O)[nH]c(SCc4ccccc4F)nc23)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is UFIJULPBPOXBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-12-7-9-14(10-8-12)17-13(2)24-25-18(17)22-19(23-20(25)26)27-11-15-5-3-4-6-16(15)21/h3-10H,11H2,1-2H3,(H,22,23,26).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 380.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).