2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide

C17H13ClN6O3 — CID 73294712

IUPAC2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnnc1-c1ccc2c(c1)OCO2)N/N=C/c1ccccc1Cl
InChIInChI=1S/C17H13ClN6O3/c18-13-4-2-1-3-12(13)8-19-20-16(25)9-24-17(21-22-23-24)11-5-6-14-15(7-11)27-10-26-14/h1-8H,9-10H2,(H,20,25)/b19-8+
InChIKeyRRUQCGOIMOOGFU-UFWORHAWSA-N
MW384.78 g/mol
LogP1.87
Rot. Bonds5

About 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide

2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide (PubChem CID 73294712) has the molecular formula C17H13ClN6O3 and a molecular weight of 384.78 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide
PubChem CID73294712
Molecular FormulaC17H13ClN6O3
Molecular Weight384.78 g/mol
Exact Mass384.07
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnnc1-c1ccc2c(c1)OCO2)N/N=C/c1ccccc1Cl
InChIInChI=1S/C17H13ClN6O3/c18-13-4-2-1-3-12(13)8-19-20-16(25)9-24-17(21-22-23-24)11-5-6-14-15(7-11)27-10-26-14/h1-8H,9-10H2,(H,20,25)/b19-8+
InChIKeyRRUQCGOIMOOGFU-UFWORHAWSA-N
XLogP1.87
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide (CID 73294712) is 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide is O=C(Cn1nnnc1-c1ccc2c(c1)OCO2)N/N=C/c1ccccc1Cl.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide?
The InChIKey is RRUQCGOIMOOGFU-UFWORHAWSA-N. The full InChI is InChI=1S/C17H13ClN6O3/c18-13-4-2-1-3-12(13)8-19-20-16(25)9-24-17(21-22-23-24)11-5-6-14-15(7-11)27-10-26-14/h1-8H,9-10H2,(H,20,25)/b19-8+.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide?
2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide has a molecular weight of 384.78 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-N-[(E)-(2-chlorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 73294712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).