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

C15H18N6O5 — CID 136787380

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
SMILESCCOc1cccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c1O
InChIInChI=1S/C15H18N6O5/c1-2-26-10-5-3-4-9(12(10)23)8-17-19-11(22)6-7-16-13-14(24)18-15(25)21-20-13/h3-5,8,23H,2,6-7H2,1H3,(H,16,20)(H,19,22)(H2,18,21,24,25)/b17-8+
InChIKeyFAKRRUZEFRACQH-CAOOACKPSA-N
MW362.35 g/mol
LogP-0.49
Rot. Bonds8

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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 136787380) has the molecular formula C15H18N6O5 and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID136787380
Molecular FormulaC15H18N6O5
Molecular Weight362.35 g/mol
Exact Mass362.13
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
SMILESCCOc1cccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c1O
InChIInChI=1S/C15H18N6O5/c1-2-26-10-5-3-4-9(12(10)23)8-17-19-11(22)6-7-16-13-14(24)18-15(25)21-20-13/h3-5,8,23H,2,6-7H2,1H3,(H,16,20)(H,19,22)(H2,18,21,24,25)/b17-8+
InChIKeyFAKRRUZEFRACQH-CAOOACKPSA-N
XLogP-0.49
TPSA161.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136787367
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide
CID 110511591
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110511620
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide
CID 110511652
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]dodecanamide
CID 3536495
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
CID 135641898
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 110511621
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136787389
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 6863854
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 136786975
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511628
N-[(4-chlorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 687668

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide (CID 136787380) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide is CCOc1cccc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c1O.
What is the InChIKey of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is FAKRRUZEFRACQH-CAOOACKPSA-N. The full InChI is InChI=1S/C15H18N6O5/c1-2-26-10-5-3-4-9(12(10)23)8-17-19-11(22)6-7-16-13-14(24)18-15(25)21-20-13/h3-5,8,23H,2,6-7H2,1H3,(H,16,20)(H,19,22)(H2,18,21,24,25)/b17-8+.
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide?
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 362.35 g/mol, XLogP of -0.49, 8 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)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 136787380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).