[4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C17H14N6O6 — CID 110341117

IUPAC[4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C17H14N6O6/c24-13(9-18-14-15(25)20-17(27)23-22-14)21-19-8-10-3-5-11(6-4-10)29-16(26)12-2-1-7-28-12/h1-8H,9H2,(H,18,22)(H,21,24)(H2,20,23,25,27)/b19-8+
InChIKeyPXASURCWRITXNS-UFWORHAWSA-N
MW398.34 g/mol
LogP-0.17
Rot. Bonds7

About [4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 110341117) has the molecular formula C17H14N6O6 and a molecular weight of 398.34 g/mol. Its IUPAC name is [4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID110341117
Molecular FormulaC17H14N6O6
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name[4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C17H14N6O6/c24-13(9-18-14-15(25)20-17(27)23-22-14)21-19-8-10-3-5-11(6-4-10)29-16(26)12-2-1-7-28-12/h1-8H,9H2,(H,18,22)(H,21,24)(H2,20,23,25,27)/b19-8+
InChIKeyPXASURCWRITXNS-UFWORHAWSA-N
XLogP-0.17
TPSA171.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 110337447
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338704
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 687805
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 110337000
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 687606
N-[[4-(diethylamino)phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 1181956
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 135412127
[4-[(carbamoylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 869858
[4-[(E)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 110341147
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 110511621
[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4675740
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 5392925

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 110341117) is [4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of [4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is PXASURCWRITXNS-UFWORHAWSA-N. The full InChI is InChI=1S/C17H14N6O6/c24-13(9-18-14-15(25)20-17(27)23-22-14)21-19-8-10-3-5-11(6-4-10)29-16(26)12-2-1-7-28-12/h1-8H,9H2,(H,18,22)(H,21,24)(H2,20,23,25,27)/b19-8+.
What are the key properties of [4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 398.34 g/mol, XLogP of -0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 110341117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).