2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide

C20H17Cl3N4O3 — CID 58012140

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide
SMILESO=CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCCc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C20H17Cl3N4O3/c21-14-6-4-13(5-7-14)19-25-27(20(30)26(19)10-11-28)12-18(29)24-9-8-15-16(22)2-1-3-17(15)23/h1-7,11H,8-10,12H2,(H,24,29)
InChIKeyZXXRLQBMGYUVRE-UHFFFAOYSA-N
MW467.74 g/mol
LogP3.23
Rot. Bonds8

About 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide

2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide (PubChem CID 58012140) has the molecular formula C20H17Cl3N4O3 and a molecular weight of 467.74 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide
PubChem CID58012140
Molecular FormulaC20H17Cl3N4O3
Molecular Weight467.74 g/mol
Exact Mass466.04
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide
SMILESO=CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCCc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C20H17Cl3N4O3/c21-14-6-4-13(5-7-14)19-25-27(20(30)26(19)10-11-28)12-18(29)24-9-8-15-16(22)2-1-3-17(15)23/h1-7,11H,8-10,12H2,(H,24,29)
InChIKeyZXXRLQBMGYUVRE-UHFFFAOYSA-N
XLogP3.23
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.74
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide (CID 58012140) is 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide is O=CCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCCc2c(Cl)cccc2Cl)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide?
The InChIKey is ZXXRLQBMGYUVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O3/c21-14-6-4-13(5-7-14)19-25-27(20(30)26(19)10-11-28)12-18(29)24-9-8-15-16(22)2-1-3-17(15)23/h1-7,11H,8-10,12H2,(H,24,29).
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide has a molecular weight of 467.74 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-oxo-4-(2-oxoethyl)-1,2,4-triazol-1-yl]-N-[2-(2,6-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 58012140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).