3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide

C21H19Cl2N5O3 — CID 505173

IUPAC3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2n[nH]c(C)n2)c1
InChIInChI=1S/C21H19Cl2N5O3/c1-12-25-20(27-26-12)18(29)10-19(30)28(11-13-6-7-16(22)17(23)8-13)15-5-3-4-14(9-15)21(31)24-2/h3-9H,10-11H2,1-2H3,(H,24,31)(H,25,26,27)
InChIKeyJYCVPORJKIILLQ-UHFFFAOYSA-N
MW460.32 g/mol
LogP3.59
Rot. Bonds7

About 3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide

3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide (PubChem CID 505173) has the molecular formula C21H19Cl2N5O3 and a molecular weight of 460.32 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide
PubChem CID505173
Molecular FormulaC21H19Cl2N5O3
Molecular Weight460.32 g/mol
Exact Mass459.09
IUPAC Name3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2n[nH]c(C)n2)c1
InChIInChI=1S/C21H19Cl2N5O3/c1-12-25-20(27-26-12)18(29)10-19(30)28(11-13-6-7-16(22)17(23)8-13)15-5-3-4-14(9-15)21(31)24-2/h3-9H,10-11H2,1-2H3,(H,24,31)(H,25,26,27)
InChIKeyJYCVPORJKIILLQ-UHFFFAOYSA-N
XLogP3.59
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide (CID 505173) is 3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide is CNC(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2n[nH]c(C)n2)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide?
The InChIKey is JYCVPORJKIILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3/c1-12-25-20(27-26-12)18(29)10-19(30)28(11-13-6-7-16(22)17(23)8-13)15-5-3-4-14(9-15)21(31)24-2/h3-9H,10-11H2,1-2H3,(H,24,31)(H,25,26,27).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide?
3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide has a molecular weight of 460.32 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 505173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).