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

C14H14N6O3 — CID 6864480

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C14H14N6O3/c21-11(9-15-12-13(22)17-14(23)20-19-12)18-16-8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b7-4+,16-8+
InChIKeyVEMQZOWKJAAQAR-LHQXNBGVSA-N
MW314.31 g/mol
LogP-0.31
Rot. Bonds6

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide (PubChem CID 6864480) has the molecular formula C14H14N6O3 and a molecular weight of 314.31 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
PubChem CID6864480
Molecular FormulaC14H14N6O3
Molecular Weight314.31 g/mol
Exact Mass314.11
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C14H14N6O3/c21-11(9-15-12-13(22)17-14(23)20-19-12)18-16-8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b7-4+,16-8+
InChIKeyVEMQZOWKJAAQAR-LHQXNBGVSA-N
XLogP-0.31
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide (CID 6864480) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide is O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C/c1ccccc1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?
The InChIKey is VEMQZOWKJAAQAR-LHQXNBGVSA-N. The full InChI is InChI=1S/C14H14N6O3/c21-11(9-15-12-13(22)17-14(23)20-19-12)18-16-8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b7-4+,16-8+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide has a molecular weight of 314.31 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6864480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).