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

C19H17F3N4O2 — CID 134291560

IUPAC3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCc1ccc(CO)cc1Nc1nc(=O)c(C)nn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H17F3N4O2/c1-10-3-4-12(9-27)7-16(10)23-19-24-18(28)11(2)25-26(19)8-13-5-14(20)17(22)15(21)6-13/h3-7,27H,8-9H2,1-2H3,(H,23,24,28)
InChIKeyMDPBYSFQNGDBHL-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.96
Rot. Bonds5

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

3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 134291560) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID134291560
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCc1ccc(CO)cc1Nc1nc(=O)c(C)nn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H17F3N4O2/c1-10-3-4-12(9-27)7-16(10)23-19-24-18(28)11(2)25-26(19)8-13-5-14(20)17(22)15(21)6-13/h3-7,27H,8-9H2,1-2H3,(H,23,24,28)
InChIKeyMDPBYSFQNGDBHL-UHFFFAOYSA-N
XLogP2.96
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 134291560) is 3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is Cc1ccc(CO)cc1Nc1nc(=O)c(C)nn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is MDPBYSFQNGDBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-10-3-4-12(9-27)7-16(10)23-19-24-18(28)11(2)25-26(19)8-13-5-14(20)17(22)15(21)6-13/h3-7,27H,8-9H2,1-2H3,(H,23,24,28).
What are the key properties of 3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 390.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-2-methylanilino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 134291560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).