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

C18H16F3N5O2 — CID 134291270

IUPAC3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1ccc(Nc2nc(=O)c(C)nn2Cc2cc(F)c(F)c(F)c2)c(C)n1
InChIInChI=1S/C18H16F3N5O2/c1-9-14(4-5-15(22-9)28-3)23-18-24-17(27)10(2)25-26(18)8-11-6-12(19)16(21)13(20)7-11/h4-7H,8H2,1-3H3,(H,23,24,27)
InChIKeyWUKUBCGSRPZBGS-UHFFFAOYSA-N
MW391.35 g/mol
LogP2.87
Rot. Bonds5

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

3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 134291270) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID134291270
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1ccc(Nc2nc(=O)c(C)nn2Cc2cc(F)c(F)c(F)c2)c(C)n1
InChIInChI=1S/C18H16F3N5O2/c1-9-14(4-5-15(22-9)28-3)23-18-24-17(27)10(2)25-26(18)8-11-6-12(19)16(21)13(20)7-11/h4-7H,8H2,1-3H3,(H,23,24,27)
InChIKeyWUKUBCGSRPZBGS-UHFFFAOYSA-N
XLogP2.87
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.87
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-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 134291270) is 3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is COc1ccc(Nc2nc(=O)c(C)nn2Cc2cc(F)c(F)c(F)c2)c(C)n1.
What is the InChIKey of 3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is WUKUBCGSRPZBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-9-14(4-5-15(22-9)28-3)23-18-24-17(27)10(2)25-26(18)8-11-6-12(19)16(21)13(20)7-11/h4-7H,8H2,1-3H3,(H,23,24,27).
What are the key properties of 3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 391.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-2-methyl-3-pyridinyl)amino]-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 134291270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).