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

C18H15F3N4O2 — CID 134291612

IUPAC3-[5-(hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCc1ccc(CO)cc1Nc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H15F3N4O2/c1-10-2-3-11(9-26)6-15(10)23-18-24-16(27)7-22-25(18)8-12-4-13(19)17(21)14(20)5-12/h2-7,26H,8-9H2,1H3,(H,23,24,27)
InChIKeyCAVLBNILZDCQAB-UHFFFAOYSA-N
MW376.34 g/mol
LogP2.65
Rot. Bonds5

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

3-[5-(hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 134291612) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID134291612
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name3-[5-(hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCc1ccc(CO)cc1Nc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H15F3N4O2/c1-10-2-3-11(9-26)6-15(10)23-18-24-16(27)7-22-25(18)8-12-4-13(19)17(21)14(20)5-12/h2-7,26H,8-9H2,1H3,(H,23,24,27)
InChIKeyCAVLBNILZDCQAB-UHFFFAOYSA-N
XLogP2.65
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 52.65
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]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-[5-(hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 134291612) is 3-[5-(hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[5-(hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-[5-(hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is Cc1ccc(CO)cc1Nc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[5-(hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is CAVLBNILZDCQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-10-2-3-11(9-26)6-15(10)23-18-24-16(27)7-22-25(18)8-12-4-13(19)17(21)14(20)5-12/h2-7,26H,8-9H2,1H3,(H,23,24,27).
What are the key properties of 3-[5-(hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-[5-(hydroxymethyl)-2-methylanilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 376.34 g/mol, XLogP of 2.65, 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]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 134291612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).