3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide

C16H17N5O3 — CID 6863885

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
SMILESCC(/C=N/NC(=O)CCc1n[nH]c(=O)[nH]c1=O)=C\c1ccccc1
InChIInChI=1S/C16H17N5O3/c1-11(9-12-5-3-2-4-6-12)10-17-20-14(22)8-7-13-15(23)18-16(24)21-19-13/h2-6,9-10H,7-8H2,1H3,(H,20,22)(H2,18,21,23,24)/b11-9+,17-10+
InChIKeyYSZSYHUPOXFVLJ-ATELFFGISA-N
MW327.34 g/mol
LogP0.60
Rot. Bonds6

About 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide (PubChem CID 6863885) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
PubChem CID6863885
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
SMILESCC(/C=N/NC(=O)CCc1n[nH]c(=O)[nH]c1=O)=C\c1ccccc1
InChIInChI=1S/C16H17N5O3/c1-11(9-12-5-3-2-4-6-12)10-17-20-14(22)8-7-13-15(23)18-16(24)21-19-13/h2-6,9-10H,7-8H2,1H3,(H,20,22)(H2,18,21,23,24)/b11-9+,17-10+
InChIKeyYSZSYHUPOXFVLJ-ATELFFGISA-N
XLogP0.60
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338045
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide
CID 2788406
N,N'-bis[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]hexanediamide
CID 6369714
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 6863881
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide
CID 6865283
N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]octadecanamide
CID 45054186
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N'-(2-phenylprop-1-enyl)propanehydrazide
CID 4060137
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 1183126
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide
CID 2868442
2-anilino-N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 129431732
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6048763
N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 110511495

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide (CID 6863885) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide is CC(/C=N/NC(=O)CCc1n[nH]c(=O)[nH]c1=O)=C\c1ccccc1.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide?
The InChIKey is YSZSYHUPOXFVLJ-ATELFFGISA-N. The full InChI is InChI=1S/C16H17N5O3/c1-11(9-12-5-3-2-4-6-12)10-17-20-14(22)8-7-13-15(23)18-16(24)21-19-13/h2-6,9-10H,7-8H2,1H3,(H,20,22)(H2,18,21,23,24)/b11-9+,17-10+.
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide has a molecular weight of 327.34 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide is sourced from PubChem (CID 6863885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).