3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

C20H14F3N5O2 — CID 142331951

IUPAC3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCc1ccc(-c2ncco2)cc1Nc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H14F3N5O2/c1-11-2-3-13(19-24-4-5-30-19)8-16(11)26-20-27-17(29)9-25-28(20)10-12-6-14(21)18(23)15(22)7-12/h2-9H,10H2,1H3,(H,26,27,29)
InChIKeyNEENPLFMTPEWAP-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.81
Rot. Bonds5

About 3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 142331951) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID142331951
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCc1ccc(-c2ncco2)cc1Nc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H14F3N5O2/c1-11-2-3-13(19-24-4-5-30-19)8-16(11)26-20-27-17(29)9-25-28(20)10-12-6-14(21)18(23)15(22)7-12/h2-9H,10H2,1H3,(H,26,27,29)
InChIKeyNEENPLFMTPEWAP-UHFFFAOYSA-N
XLogP3.81
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
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-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 142331951) is 3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is Cc1ccc(-c2ncco2)cc1Nc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is NEENPLFMTPEWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c1-11-2-3-13(19-24-4-5-30-19)8-16(11)26-20-27-17(29)9-25-28(20)10-12-6-14(21)18(23)15(22)7-12/h2-9H,10H2,1H3,(H,26,27,29).
What are the key properties of 3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 413.36 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(1,3-oxazol-2-yl)anilino]-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 142331951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).