N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid

C19H13Cl7N4O3 — CID 87379793

IUPACN-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCC(=O)Nc1ccc(Cl)c(Cl)c1.O=C(O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C10H4Cl5N3O2.C9H9Cl2NO/c11-4-1-2-6(5(12)3-4)18-9(10(13,14)15)16-7(17-18)8(19)20;1-2-9(13)12-6-3-4-7(10)8(11)5-6/h1-3H,(H,19,20);3-5H,2H2,1H3,(H,12,13)
InChIKeyBUBQUAAEWVQFMB-UHFFFAOYSA-N
MW593.51 g/mol
LogP7.44
Rot. Bonds4

About N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid

N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 87379793) has the molecular formula C19H13Cl7N4O3 and a molecular weight of 593.51 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID87379793
Molecular FormulaC19H13Cl7N4O3
Molecular Weight593.51 g/mol
Exact Mass589.88
IUPAC NameN-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCC(=O)Nc1ccc(Cl)c(Cl)c1.O=C(O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C10H4Cl5N3O2.C9H9Cl2NO/c11-4-1-2-6(5(12)3-4)18-9(10(13,14)15)16-7(17-18)8(19)20;1-2-9(13)12-6-3-4-7(10)8(11)5-6/h1-3H,(H,19,20);3-5H,2H2,1H3,(H,12,13)
InChIKeyBUBQUAAEWVQFMB-UHFFFAOYSA-N
XLogP7.44
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.51
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid (CID 87379793) is N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid is CCC(=O)Nc1ccc(Cl)c(Cl)c1.O=C(O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is BUBQUAAEWVQFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl5N3O2.C9H9Cl2NO/c11-4-1-2-6(5(12)3-4)18-9(10(13,14)15)16-7(17-18)8(19)20;1-2-9(13)12-6-3-4-7(10)8(11)5-6/h1-3H,(H,19,20);3-5H,2H2,1H3,(H,12,13).
What are the key properties of N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid?
N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 593.51 g/mol, XLogP of 7.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)propanamide;1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 87379793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).