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

C20H16Cl3N5O3 — CID 505317

IUPAC2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide
SMILESCc1nc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)c(Cl)c2)n[nH]1
InChIInChI=1S/C20H16Cl3N5O3/c1-10-25-20(27-26-10)17(29)8-18(30)28(9-11-2-5-14(21)16(23)6-11)12-3-4-13(19(24)31)15(22)7-12/h2-7H,8-9H2,1H3,(H2,24,31)(H,25,26,27)
InChIKeyZGDDECOTDNDGBA-UHFFFAOYSA-N
MW480.74 g/mol
LogP3.98
Rot. Bonds7

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

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide (PubChem CID 505317) has the molecular formula C20H16Cl3N5O3 and a molecular weight of 480.74 g/mol. Its IUPAC name is 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide
PubChem CID505317
Molecular FormulaC20H16Cl3N5O3
Molecular Weight480.74 g/mol
Exact Mass479.03
IUPAC Name2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide
SMILESCc1nc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)c(Cl)c2)n[nH]1
InChIInChI=1S/C20H16Cl3N5O3/c1-10-25-20(27-26-10)17(29)8-18(30)28(9-11-2-5-14(21)16(23)6-11)12-3-4-13(19(24)31)15(22)7-12/h2-7H,8-9H2,1H3,(H2,24,31)(H,25,26,27)
InChIKeyZGDDECOTDNDGBA-UHFFFAOYSA-N
XLogP3.98
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.74
LogP ≤ 53.98
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 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide?
The IUPAC name of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide (CID 505317) is 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide?
The canonical SMILES for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide is Cc1nc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)c(Cl)c2)n[nH]1.
What is the InChIKey of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide?
The InChIKey is ZGDDECOTDNDGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N5O3/c1-10-25-20(27-26-10)17(29)8-18(30)28(9-11-2-5-14(21)16(23)6-11)12-3-4-13(19(24)31)15(22)7-12/h2-7H,8-9H2,1H3,(H2,24,31)(H,25,26,27).
What are the key properties of 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide?
2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide has a molecular weight of 480.74 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]benzamide is sourced from PubChem (CID 505317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).