4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide

C12H12Cl2N4O2 — CID 4055136

IUPAC4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)Nn1cnnc1
InChIInChI=1S/C12H12Cl2N4O2/c13-9-3-4-11(10(14)6-9)20-5-1-2-12(19)17-18-7-15-16-8-18/h3-4,6-8H,1-2,5H2,(H,17,19)
InChIKeyJTNKXIDQFCEJJH-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.51
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide

4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide (PubChem CID 4055136) has the molecular formula C12H12Cl2N4O2 and a molecular weight of 315.16 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide
PubChem CID4055136
Molecular FormulaC12H12Cl2N4O2
Molecular Weight315.16 g/mol
Exact Mass314.03
IUPAC Name4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)Nn1cnnc1
InChIInChI=1S/C12H12Cl2N4O2/c13-9-3-4-11(10(14)6-9)20-5-1-2-12(19)17-18-7-15-16-8-18/h3-4,6-8H,1-2,5H2,(H,17,19)
InChIKeyJTNKXIDQFCEJJH-UHFFFAOYSA-N
XLogP2.51
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide 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 4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide (CID 4055136) is 4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)Nn1cnnc1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide?
The InChIKey is JTNKXIDQFCEJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2/c13-9-3-4-11(10(14)6-9)20-5-1-2-12(19)17-18-7-15-16-8-18/h3-4,6-8H,1-2,5H2,(H,17,19).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide?
4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide has a molecular weight of 315.16 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-(1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 4055136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).