N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

C13H15N5O3 — CID 6884617

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccc(/C=N/NC(=O)Cn2cncn2)cc1OC
InChIInChI=1S/C13H15N5O3/c1-20-11-4-3-10(5-12(11)21-2)6-15-17-13(19)7-18-9-14-8-16-18/h3-6,8-9H,7H2,1-2H3,(H,17,19)/b15-6+
InChIKeyNEURSEQWXROMAX-GIDUJCDVSA-N
MW289.30 g/mol
LogP0.45
Rot. Bonds6

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 6884617) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID6884617
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCOc1ccc(/C=N/NC(=O)Cn2cncn2)cc1OC
InChIInChI=1S/C13H15N5O3/c1-20-11-4-3-10(5-12(11)21-2)6-15-17-13(19)7-18-9-14-8-16-18/h3-6,8-9H,7H2,1-2H3,(H,17,19)/b15-6+
InChIKeyNEURSEQWXROMAX-GIDUJCDVSA-N
XLogP0.45
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.45
H-Bond Donors ≤ 51
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'}

Analyze N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 6862895
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 6866673
N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424576
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424345
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
2-(5-aminotetrazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 948256
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424500
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pentanamide
CID 5381106
N-[(Z)-pyridin-3-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424330
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N'-hydroxyhexanediamide
CID 44506453
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide (CID 6884617) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is COc1ccc(/C=N/NC(=O)Cn2cncn2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is NEURSEQWXROMAX-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-20-11-4-3-10(5-12(11)21-2)6-15-17-13(19)7-18-9-14-8-16-18/h3-6,8-9H,7H2,1-2H3,(H,17,19)/b15-6+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 289.30 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 6884617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).