1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H20Cl2N4OS — CID 2494503

IUPAC1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@@H](c1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C20H20Cl2N4OS/c1-13(25(2)3)19-23-24-20(26(19)17-10-8-16(22)9-11-17)28-12-18(27)14-4-6-15(21)7-5-14/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyGWGDCIAVNWJTBL-ZDUSSCGKSA-N
MW435.38 g/mol
LogP5.17
Rot. Bonds7

About 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2494503) has the molecular formula C20H20Cl2N4OS and a molecular weight of 435.38 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2494503
Molecular FormulaC20H20Cl2N4OS
Molecular Weight435.38 g/mol
Exact Mass434.07
IUPAC Name1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@@H](c1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C20H20Cl2N4OS/c1-13(25(2)3)19-23-24-20(26(19)17-10-8-16(22)9-11-17)28-12-18(27)14-4-6-15(21)7-5-14/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyGWGDCIAVNWJTBL-ZDUSSCGKSA-N
XLogP5.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone 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-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
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,N-di(propan-2-yl)acetamide
CID 40521037
N'-[2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 40935203
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-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 55309843
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2113624
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
N-(4-acetylphenyl)-3-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55481961
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 41209340
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 55400452
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 42978828

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2494503) is 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is C[C@@H](c1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GWGDCIAVNWJTBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS/c1-13(25(2)3)19-23-24-20(26(19)17-10-8-16(22)9-11-17)28-12-18(27)14-4-6-15(21)7-5-14/h4-11,13H,12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 435.38 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2494503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).