[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate

C22H25N5O4 — CID 55827323

IUPAC[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate
SMILESCC(C)NC(=O)N(C)c1ccc(OC(=O)C2=NC(C)C(=O)N(c3ccccc3)N2)cc1
InChIInChI=1S/C22H25N5O4/c1-14(2)23-22(30)26(4)16-10-12-18(13-11-16)31-21(29)19-24-15(3)20(28)27(25-19)17-8-6-5-7-9-17/h5-15H,1-4H3,(H,23,30)(H,24,25)
InChIKeyQJXPQDKZMVJCDC-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.48
Rot. Bonds5

About [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate

[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate (PubChem CID 55827323) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate.

Molecular Properties

Compound Name[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate
PubChem CID55827323
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate
SMILESCC(C)NC(=O)N(C)c1ccc(OC(=O)C2=NC(C)C(=O)N(c3ccccc3)N2)cc1
InChIInChI=1S/C22H25N5O4/c1-14(2)23-22(30)26(4)16-10-12-18(13-11-16)31-21(29)19-24-15(3)20(28)27(25-19)17-8-6-5-7-9-17/h5-15H,1-4H3,(H,23,30)(H,24,25)
InChIKeyQJXPQDKZMVJCDC-UHFFFAOYSA-N
XLogP2.48
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate?
The IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate (CID 55827323) is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate.
What is the SMILES notation for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate?
The canonical SMILES for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate is CC(C)NC(=O)N(C)c1ccc(OC(=O)C2=NC(C)C(=O)N(c3ccccc3)N2)cc1.
What is the InChIKey of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate?
The InChIKey is QJXPQDKZMVJCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-14(2)23-22(30)26(4)16-10-12-18(13-11-16)31-21(29)19-24-15(3)20(28)27(25-19)17-8-6-5-7-9-17/h5-15H,1-4H3,(H,23,30)(H,24,25).
What are the key properties of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate?
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxylate is sourced from PubChem (CID 55827323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).