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

C19H16F4N4O3 — CID 142331936

IUPAC3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(CO)nn2Cc2cc(F)c(F)c(F)c2)cc1F
InChIInChI=1S/C19H16F4N4O3/c1-9-3-16(30-2)11(20)6-14(9)24-19-25-18(29)15(8-28)26-27(19)7-10-4-12(21)17(23)13(22)5-10/h3-6,28H,7-8H2,1-2H3,(H,24,25,29)
InChIKeyXNZTYXWBDORLKU-UHFFFAOYSA-N
MW424.35 g/mol
LogP2.80
Rot. Bonds6

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

3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 142331936) has the molecular formula C19H16F4N4O3 and a molecular weight of 424.35 g/mol. Its IUPAC name is 3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID142331936
Molecular FormulaC19H16F4N4O3
Molecular Weight424.35 g/mol
Exact Mass424.12
IUPAC Name3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(CO)nn2Cc2cc(F)c(F)c(F)c2)cc1F
InChIInChI=1S/C19H16F4N4O3/c1-9-3-16(30-2)11(20)6-14(9)24-19-25-18(29)15(8-28)26-27(19)7-10-4-12(21)17(23)13(22)5-10/h3-6,28H,7-8H2,1-2H3,(H,24,25,29)
InChIKeyXNZTYXWBDORLKU-UHFFFAOYSA-N
XLogP2.80
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 142331936) is 3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is COc1cc(C)c(Nc2nc(=O)c(CO)nn2Cc2cc(F)c(F)c(F)c2)cc1F.
What is the InChIKey of 3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is XNZTYXWBDORLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O3/c1-9-3-16(30-2)11(20)6-14(9)24-19-25-18(29)15(8-28)26-27(19)7-10-4-12(21)17(23)13(22)5-10/h3-6,28H,7-8H2,1-2H3,(H,24,25,29).
What are the key properties of 3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 424.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-4-methoxy-2-methylanilino)-6-(hydroxymethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 142331936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).