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

C19H20N6O4 — CID 110511591

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide
SMILESCCOc1ccc2ccccc2c1/C=N/NC(=O)CCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C19H20N6O4/c1-2-29-15-8-7-12-5-3-4-6-13(12)14(15)11-21-23-16(26)9-10-20-17-18(27)22-19(28)25-24-17/h3-8,11H,2,9-10H2,1H3,(H,20,24)(H,23,26)(H2,22,25,27,28)/b21-11+
InChIKeyFZVPWNZZLYYDNH-SRZZPIQSSA-N
MW396.41 g/mol
LogP0.96
Rot. Bonds8

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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide (PubChem CID 110511591) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide
PubChem CID110511591
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide
SMILESCCOc1ccc2ccccc2c1/C=N/NC(=O)CCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C19H20N6O4/c1-2-29-15-8-7-12-5-3-4-6-13(12)14(15)11-21-23-16(26)9-10-20-17-18(27)22-19(28)25-24-17/h3-8,11H,2,9-10H2,1H3,(H,20,24)(H,23,26)(H2,22,25,27,28)/b21-11+
InChIKeyFZVPWNZZLYYDNH-SRZZPIQSSA-N
XLogP0.96
TPSA141.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
CID 136787380
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136787367
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511628
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide
CID 110511652
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 110511621
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 5449904
N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511601
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511536
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110511620
2-(4-bromophenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 19190726
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-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136787389

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide (CID 110511591) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide is CCOc1ccc2ccccc2c1/C=N/NC(=O)CCNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide?
The InChIKey is FZVPWNZZLYYDNH-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-2-29-15-8-7-12-5-3-4-6-13(12)14(15)11-21-23-16(26)9-10-20-17-18(27)22-19(28)25-24-17/h3-8,11H,2,9-10H2,1H3,(H,20,24)(H,23,26)(H2,22,25,27,28)/b21-11+.
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide?
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide has a molecular weight of 396.41 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide is sourced from PubChem (CID 110511591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).