2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide

C13H13N5O4 — CID 6863848

IUPAC2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)Cc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H13N5O4/c1-22-9-4-2-8(3-5-9)7-14-17-11(19)6-10-12(20)15-13(21)18-16-10/h2-5,7H,6H2,1H3,(H,17,19)(H2,15,18,20,21)/b14-7+
InChIKeyLEHJDPMTCHFEDU-VGOFMYFVSA-N
MW303.28 g/mol
LogP-0.84
Rot. Bonds5

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

2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 6863848) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
PubChem CID6863848
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)Cc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H13N5O4/c1-22-9-4-2-8(3-5-9)7-14-17-11(19)6-10-12(20)15-13(21)18-16-10/h2-5,7H,6H2,1H3,(H,17,19)(H2,15,18,20,21)/b14-7+
InChIKeyLEHJDPMTCHFEDU-VGOFMYFVSA-N
XLogP-0.84
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 5-0.84
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (CID 6863848) is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)Cc2n[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is LEHJDPMTCHFEDU-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-22-9-4-2-8(3-5-9)7-14-17-11(19)6-10-12(20)15-13(21)18-16-10/h2-5,7H,6H2,1H3,(H,17,19)(H2,15,18,20,21)/b14-7+.
What are the key properties of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 303.28 g/mol, XLogP of -0.84, 5 rotatable bonds, 3 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)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6863848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).