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

C17H15FN4O — CID 135560970

IUPAC6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one
SMILESCc1cccc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)c1
InChIInChI=1S/C17H15FN4O/c1-11-3-2-4-14(9-11)19-17-20-16(23)15(21-22-17)10-12-5-7-13(18)8-6-12/h2-9H,10H2,1H3,(H2,19,20,22,23)
InChIKeyKZOWPEDAUYXIRD-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.95
Rot. Bonds4

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

6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135560970) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one
PubChem CID135560970
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one
SMILESCc1cccc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)c1
InChIInChI=1S/C17H15FN4O/c1-11-3-2-4-14(9-11)19-17-20-16(23)15(21-22-17)10-12-5-7-13(18)8-6-12/h2-9H,10H2,1H3,(H2,19,20,22,23)
InChIKeyKZOWPEDAUYXIRD-UHFFFAOYSA-N
XLogP2.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one (CID 135560970) is 6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one is Cc1cccc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)c1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is KZOWPEDAUYXIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O/c1-11-3-2-4-14(9-11)19-17-20-16(23)15(21-22-17)10-12-5-7-13(18)8-6-12/h2-9H,10H2,1H3,(H2,19,20,22,23).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one?
6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 310.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-(3-methylanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135560970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).