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

C22H21Cl2N5O3 — CID 505262

IUPAC4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCc1nc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N(C)C)cc2)n[nH]1
InChIInChI=1S/C22H21Cl2N5O3/c1-13-25-21(27-26-13)19(30)11-20(31)29(12-14-4-9-17(23)18(24)10-14)16-7-5-15(6-8-16)22(32)28(2)3/h4-10H,11-12H2,1-3H3,(H,25,26,27)
InChIKeyPHPYXPCZGQVKBS-UHFFFAOYSA-N
MW474.35 g/mol
LogP3.93
Rot. Bonds7

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

4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 505262) has the molecular formula C22H21Cl2N5O3 and a molecular weight of 474.35 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
PubChem CID505262
Molecular FormulaC22H21Cl2N5O3
Molecular Weight474.35 g/mol
Exact Mass473.10
IUPAC Name4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCc1nc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N(C)C)cc2)n[nH]1
InChIInChI=1S/C22H21Cl2N5O3/c1-13-25-21(27-26-13)19(30)11-20(31)29(12-14-4-9-17(23)18(24)10-14)16-7-5-15(6-8-16)22(32)28(2)3/h4-10H,11-12H2,1-3H3,(H,25,26,27)
InChIKeyPHPYXPCZGQVKBS-UHFFFAOYSA-N
XLogP3.93
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 53.93
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 4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (CID 505262) is 4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is Cc1nc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N(C)C)cc2)n[nH]1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is PHPYXPCZGQVKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O3/c1-13-25-21(27-26-13)19(30)11-20(31)29(12-14-4-9-17(23)18(24)10-14)16-7-5-15(6-8-16)22(32)28(2)3/h4-10H,11-12H2,1-3H3,(H,25,26,27).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 474.35 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 505262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).