3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one

C17H14ClFN4O — CID 136780192

IUPAC3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCc2ccc(Cl)cc2)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C17H14ClFN4O/c18-13-5-1-12(2-6-13)10-20-17-21-16(24)15(22-23-17)9-11-3-7-14(19)8-4-11/h1-8H,9-10H2,(H2,20,21,23,24)
InChIKeyPCKWJGUNKLYYPY-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.16
Rot. Bonds5

About 3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one

3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 136780192) has the molecular formula C17H14ClFN4O and a molecular weight of 344.78 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID136780192
Molecular FormulaC17H14ClFN4O
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC Name3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NCc2ccc(Cl)cc2)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C17H14ClFN4O/c18-13-5-1-12(2-6-13)10-20-17-21-16(24)15(22-23-17)9-11-3-7-14(19)8-4-11/h1-8H,9-10H2,(H2,20,21,23,24)
InChIKeyPCKWJGUNKLYYPY-UHFFFAOYSA-N
XLogP3.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 136780192) is 3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is O=c1[nH]c(NCc2ccc(Cl)cc2)nnc1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is PCKWJGUNKLYYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O/c18-13-5-1-12(2-6-13)10-20-17-21-16(24)15(22-23-17)9-11-3-7-14(19)8-4-11/h1-8H,9-10H2,(H2,20,21,23,24).
What are the key properties of 3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 344.78 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136780192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).