N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H26ClN5O2S — CID 55481961

IUPACN-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)CCSc2nnc(C(C)N(C)C)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN5O2S/c1-15(28(3)4)22-26-27-23(29(22)20-11-7-18(24)8-12-20)32-14-13-21(31)25-19-9-5-17(6-10-19)16(2)30/h5-12,15H,13-14H2,1-4H3,(H,25,31)
InChIKeyBPDVLWMMYHJECX-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.87
Rot. Bonds9

About N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55481961) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55481961
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC NameN-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)CCSc2nnc(C(C)N(C)C)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN5O2S/c1-15(28(3)4)22-26-27-23(29(22)20-11-7-18(24)8-12-20)32-14-13-21(31)25-19-9-5-17(6-10-19)16(2)30/h5-12,15H,13-14H2,1-4H3,(H,25,31)
InChIKeyBPDVLWMMYHJECX-UHFFFAOYSA-N
XLogP4.87
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2113624
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2494503
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40521037
3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 40953231
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2129202
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 41295020
N'-[2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 40935203
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2121431
N-(4-acetylphenyl)-2-[[5-[1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4240117
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2493818
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 41029847
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 51637974

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55481961) is N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(=O)c1ccc(NC(=O)CCSc2nnc(C(C)N(C)C)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is BPDVLWMMYHJECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-15(28(3)4)22-26-27-23(29(22)20-11-7-18(24)8-12-20)32-14-13-21(31)25-19-9-5-17(6-10-19)16(2)30/h5-12,15H,13-14H2,1-4H3,(H,25,31).
What are the key properties of N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 472.01 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55481961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).