4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one

C21H21FN4O3S — CID 68850252

IUPAC4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCCOc1cc(C=Nn2c(SCc3ccccc3F)nnc(C)c2=O)ccc1OC
InChIInChI=1S/C21H21FN4O3S/c1-4-29-19-11-15(9-10-18(19)28-3)12-23-26-20(27)14(2)24-25-21(26)30-13-16-7-5-6-8-17(16)22/h5-12H,4,13H2,1-3H3
InChIKeyBPAOXBHCYAOVHI-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.67
Rot. Bonds8

About 4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one

4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one (PubChem CID 68850252) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
PubChem CID68850252
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
SMILESCCOc1cc(C=Nn2c(SCc3ccccc3F)nnc(C)c2=O)ccc1OC
InChIInChI=1S/C21H21FN4O3S/c1-4-29-19-11-15(9-10-18(19)28-3)12-23-26-20(27)14(2)24-25-21(26)30-13-16-7-5-6-8-17(16)22/h5-12H,4,13H2,1-3H3
InChIKeyBPAOXBHCYAOVHI-UHFFFAOYSA-N
XLogP3.67
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one (CID 68850252) is 4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one is CCOc1cc(C=Nn2c(SCc3ccccc3F)nnc(C)c2=O)ccc1OC.
What is the InChIKey of 4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is BPAOXBHCYAOVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-4-29-19-11-15(9-10-18(19)28-3)12-23-26-20(27)14(2)24-25-21(26)30-13-16-7-5-6-8-17(16)22/h5-12H,4,13H2,1-3H3.
What are the key properties of 4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one?
4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one has a molecular weight of 428.49 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 68850252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).