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

C20H20N6O4 — CID 5449893

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
SMILESO=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C20H20N6O4/c27-17(9-10-21-18-19(28)23-20(29)26-25-18)24-22-12-15-7-4-8-16(11-15)30-13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,21,25)(H,24,27)(H2,23,26,28,29)/b22-12-
InChIKeyRWGJDZFWRRZWJC-UUYOSTAYSA-N
MW408.42 g/mol
LogP0.99
Rot. Bonds9

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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide (PubChem CID 5449893) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
PubChem CID5449893
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
SMILESO=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C20H20N6O4/c27-17(9-10-21-18-19(28)23-20(29)26-25-18)24-22-12-15-7-4-8-16(11-15)30-13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,21,25)(H,24,27)(H2,23,26,28,29)/b22-12-
InChIKeyRWGJDZFWRRZWJC-UUYOSTAYSA-N
XLogP0.99
TPSA141.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 50.99
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide (CID 5449893) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide is O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide?
The InChIKey is RWGJDZFWRRZWJC-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H20N6O4/c27-17(9-10-21-18-19(28)23-20(29)26-25-18)24-22-12-15-7-4-8-16(11-15)30-13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,21,25)(H,24,27)(H2,23,26,28,29)/b22-12-.
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide?
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide has a molecular weight of 408.42 g/mol, XLogP of 0.99, 9 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-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 5449893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).