N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide

C23H21ClN4O2S — CID 4248869

IUPACN-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2sccc2C)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-14-12-13-31-21(14)23-27(19-10-6-18(7-11-19)25-16(3)30)22(15(2)29)26-28(23)20-8-4-17(24)5-9-20/h4-13,23H,1-3H3,(H,25,30)
InChIKeyRGIMGUPUEJEQNG-UHFFFAOYSA-N
MW452.97 g/mol
LogP5.60
Rot. Bonds5

About N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide

N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 4248869) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID4248869
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC NameN-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2sccc2C)cc1
InChIInChI=1S/C23H21ClN4O2S/c1-14-12-13-31-21(14)23-27(19-10-6-18(7-11-19)25-16(3)30)22(15(2)29)26-28(23)20-8-4-17(24)5-9-20/h4-13,23H,1-3H3,(H,25,30)
InChIKeyRGIMGUPUEJEQNG-UHFFFAOYSA-N
XLogP5.60
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.97
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide (CID 4248869) is N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2sccc2C)cc1.
What is the InChIKey of N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is RGIMGUPUEJEQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-14-12-13-31-21(14)23-27(19-10-6-18(7-11-19)25-16(3)30)22(15(2)29)26-28(23)20-8-4-17(24)5-9-20/h4-13,23H,1-3H3,(H,25,30).
What are the key properties of N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 452.97 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-acetyl-2-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)-3H-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 4248869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).