2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide

C25H23N5O3 — CID 1204393

IUPAC2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
SMILESO=C(C[C@H]1N=C(Cc2ccccc2)NNC1=O)NN=Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H23N5O3/c31-24(16-22-25(32)30-28-23(27-22)15-18-8-3-1-4-9-18)29-26-17-19-10-7-13-21(14-19)33-20-11-5-2-6-12-20/h1-14,17,22H,15-16H2,(H,27,28)(H,29,31)(H,30,32)/t22-/m1/s1
InChIKeyVWRAJQKYRJVYLM-JOCHJYFZSA-N
MW441.49 g/mol
LogP2.96
Rot. Bonds8

About 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide

2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 1204393) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
PubChem CID1204393
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
SMILESO=C(C[C@H]1N=C(Cc2ccccc2)NNC1=O)NN=Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H23N5O3/c31-24(16-22-25(32)30-28-23(27-22)15-18-8-3-1-4-9-18)29-26-17-19-10-7-13-21(14-19)33-20-11-5-2-6-12-20/h1-14,17,22H,15-16H2,(H,27,28)(H,29,31)(H,30,32)/t22-/m1/s1
InChIKeyVWRAJQKYRJVYLM-JOCHJYFZSA-N
XLogP2.96
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 5444123
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]propanamide
CID 6048866
2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 2261301
N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6870929
2-(1-methylpyrrol-2-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 5395321
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 110337161
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408
2-(3-methylanilino)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 4537555
N-[(Z)-(3-phenoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7929862
N-[(E)-(3-methoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 5334959

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide (CID 1204393) is 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide is O=C(C[C@H]1N=C(Cc2ccccc2)NNC1=O)NN=Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
The InChIKey is VWRAJQKYRJVYLM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N5O3/c31-24(16-22-25(32)30-28-23(27-22)15-18-8-3-1-4-9-18)29-26-17-19-10-7-13-21(14-19)33-20-11-5-2-6-12-20/h1-14,17,22H,15-16H2,(H,27,28)(H,29,31)(H,30,32)/t22-/m1/s1.
What are the key properties of 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide?
2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 441.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1204393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).