3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide

C21H19Cl2N5O3 — CID 505156

IUPAC3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncn[nH]2)c1
InChIInChI=1S/C21H19Cl2N5O3/c1-27(2)21(31)14-4-3-5-15(9-14)28(11-13-6-7-16(22)17(23)8-13)19(30)10-18(29)20-24-12-25-26-20/h3-9,12H,10-11H2,1-2H3,(H,24,25,26)
InChIKeyLCJMXWJPVXDAKU-UHFFFAOYSA-N
MW460.32 g/mol
LogP3.62
Rot. Bonds7

About 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide

3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 505156) has the molecular formula C21H19Cl2N5O3 and a molecular weight of 460.32 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide
PubChem CID505156
Molecular FormulaC21H19Cl2N5O3
Molecular Weight460.32 g/mol
Exact Mass459.09
IUPAC Name3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncn[nH]2)c1
InChIInChI=1S/C21H19Cl2N5O3/c1-27(2)21(31)14-4-3-5-15(9-14)28(11-13-6-7-16(22)17(23)8-13)19(30)10-18(29)20-24-12-25-26-20/h3-9,12H,10-11H2,1-2H3,(H,24,25,26)
InChIKeyLCJMXWJPVXDAKU-UHFFFAOYSA-N
XLogP3.62
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide (CID 505156) is 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncn[nH]2)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is LCJMXWJPVXDAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3/c1-27(2)21(31)14-4-3-5-15(9-14)28(11-13-6-7-16(22)17(23)8-13)19(30)10-18(29)20-24-12-25-26-20/h3-9,12H,10-11H2,1-2H3,(H,24,25,26).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide?
3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 460.32 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).