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

C14H16N6O5 — CID 136787389

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)ccc1O
InChIInChI=1S/C14H16N6O5/c1-25-10-6-8(2-3-9(10)21)7-16-18-11(22)4-5-15-12-13(23)17-14(24)20-19-12/h2-3,6-7,21H,4-5H2,1H3,(H,15,19)(H,18,22)(H2,17,20,23,24)/b16-7+
InChIKeyYLWJJJXHDBOBFL-FRKPEAEDSA-N
MW348.32 g/mol
LogP-0.88
Rot. Bonds7

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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 136787389) has the molecular formula C14H16N6O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID136787389
Molecular FormulaC14H16N6O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)ccc1O
InChIInChI=1S/C14H16N6O5/c1-25-10-6-8(2-3-9(10)21)7-16-18-11(22)4-5-15-12-13(23)17-14(24)20-19-12/h2-3,6-7,21H,4-5H2,1H3,(H,15,19)(H,18,22)(H2,17,20,23,24)/b16-7+
InChIKeyYLWJJJXHDBOBFL-FRKPEAEDSA-N
XLogP-0.88
TPSA161.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511536
N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 136787376
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136732637
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110511620
6-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione
CID 135504468
6-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione
CID 2841509
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511628
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6864470
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 110511621
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136911152
N-[(4-chlorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 687668
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 110511669

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 136787389) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)ccc1O.
What is the InChIKey of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is YLWJJJXHDBOBFL-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H16N6O5/c1-25-10-6-8(2-3-9(10)21)7-16-18-11(22)4-5-15-12-13(23)17-14(24)20-19-12/h2-3,6-7,21H,4-5H2,1H3,(H,15,19)(H,18,22)(H2,17,20,23,24)/b16-7+.
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 348.32 g/mol, XLogP of -0.88, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 136787389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).