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

C15H17N5O5 — CID 6865289

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESCOc1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C15H17N5O5/c1-24-11-5-3-9(7-12(11)25-2)8-16-19-13(21)6-4-10-14(22)17-15(23)20-18-10/h3,5,7-8H,4,6H2,1-2H3,(H,19,21)(H2,17,20,22,23)/b16-8+
InChIKeyHQPZZRPNKCSSTP-LZYBPNLTSA-N
MW347.33 g/mol
LogP-0.44
Rot. Bonds7

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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (PubChem CID 6865289) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
PubChem CID6865289
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESCOc1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C15H17N5O5/c1-24-11-5-3-9(7-12(11)25-2)8-16-19-13(21)6-4-10-14(22)17-15(23)20-18-10/h3,5,7-8H,4,6H2,1-2H3,(H,19,21)(H2,17,20,22,23)/b16-8+
InChIKeyHQPZZRPNKCSSTP-LZYBPNLTSA-N
XLogP-0.44
TPSA138.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
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 N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (CID 6865289) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is COc1ccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The InChIKey is HQPZZRPNKCSSTP-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-24-11-5-3-9(7-12(11)25-2)8-16-19-13(21)6-4-10-14(22)17-15(23)20-18-10/h3,5,7-8H,4,6H2,1-2H3,(H,19,21)(H2,17,20,22,23)/b16-8+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide has a molecular weight of 347.33 g/mol, XLogP of -0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is sourced from PubChem (CID 6865289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).