3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

C11H9F3N4O — CID 142331988

IUPAC3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCc1nn(Cc2cc(F)c(F)c(F)c2)c(N)nc1=O
InChIInChI=1S/C11H9F3N4O/c1-5-10(19)16-11(15)18(17-5)4-6-2-7(12)9(14)8(13)3-6/h2-3H,4H2,1H3,(H2,15,16,19)
InChIKeyMYADLHDGQOISKL-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.99
Rot. Bonds2

About 3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 142331988) has the molecular formula C11H9F3N4O and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID142331988
Molecular FormulaC11H9F3N4O
Molecular Weight270.21 g/mol
Exact Mass270.07
IUPAC Name3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCc1nn(Cc2cc(F)c(F)c(F)c2)c(N)nc1=O
InChIInChI=1S/C11H9F3N4O/c1-5-10(19)16-11(15)18(17-5)4-6-2-7(12)9(14)8(13)3-6/h2-3H,4H2,1H3,(H2,15,16,19)
InChIKeyMYADLHDGQOISKL-UHFFFAOYSA-N
XLogP0.99
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291795
3-[5-(3-hydroxypropyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 142332039
3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134290846
5-fluoro-2-(methylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 145173824
3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 142331936
3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
CID 134291787
3-[5-(2-hydroxyethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 142332001
4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazol-5-amine
CID 55063393
3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291302
6-methyl-4-(trifluoromethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyridin-2-one
CID 72931524
5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-amine
CID 62679998
5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291166

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 142331988) is 3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is Cc1nn(Cc2cc(F)c(F)c(F)c2)c(N)nc1=O.
What is the InChIKey of 3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is MYADLHDGQOISKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O/c1-5-10(19)16-11(15)18(17-5)4-6-2-7(12)9(14)8(13)3-6/h2-3H,4H2,1H3,(H2,15,16,19).
What are the key properties of 3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 270.21 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 142331988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).