3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one

C27H21FN6O2S — CID 135432100

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccc1-c1nnc(SCc2ccccc2F)[nH]c1=O
InChIInChI=1S/C27H21FN6O2S/c1-17-21(26(36)34(33-17)19-10-3-2-4-11-19)15-29-23-14-8-6-12-20(23)24-25(35)30-27(32-31-24)37-16-18-9-5-7-13-22(18)28/h2-15,33H,16H2,1H3,(H,30,32,35)/b29-15+
InChIKeyKAKQXQUUQKVAIG-WKULSOCRSA-N
MW512.57 g/mol
LogP4.80
Rot. Bonds7

About 3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one

3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one (PubChem CID 135432100) has the molecular formula C27H21FN6O2S and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one
PubChem CID135432100
Molecular FormulaC27H21FN6O2S
Molecular Weight512.57 g/mol
Exact Mass512.14
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccc1-c1nnc(SCc2ccccc2F)[nH]c1=O
InChIInChI=1S/C27H21FN6O2S/c1-17-21(26(36)34(33-17)19-10-3-2-4-11-19)15-29-23-14-8-6-12-20(23)24-25(35)30-27(32-31-24)37-16-18-9-5-7-13-22(18)28/h2-15,33H,16H2,1H3,(H,30,32,35)/b29-15+
InChIKeyKAKQXQUUQKVAIG-WKULSOCRSA-N
XLogP4.80
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one (CID 135432100) is 3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1ccccc1-c1nnc(SCc2ccccc2F)[nH]c1=O.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one?
The InChIKey is KAKQXQUUQKVAIG-WKULSOCRSA-N. The full InChI is InChI=1S/C27H21FN6O2S/c1-17-21(26(36)34(33-17)19-10-3-2-4-11-19)15-29-23-14-8-6-12-20(23)24-25(35)30-27(32-31-24)37-16-18-9-5-7-13-22(18)28/h2-15,33H,16H2,1H3,(H,30,32,35)/b29-15+.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one?
3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one has a molecular weight of 512.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-6-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135432100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).