N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H18Cl2N4O2S — CID 2033469

IUPACN-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C23H18Cl2N4O2S/c1-31-20-11-10-17(13-19(20)25)26-21(30)14-32-23-28-27-22(15-6-5-7-16(24)12-15)29(23)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,26,30)
InChIKeyGRPLBVZUIHIIIF-UHFFFAOYSA-N
MW485.40 g/mol
LogP5.98
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2033469) has the molecular formula C23H18Cl2N4O2S and a molecular weight of 485.40 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2033469
Molecular FormulaC23H18Cl2N4O2S
Molecular Weight485.40 g/mol
Exact Mass484.05
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C23H18Cl2N4O2S/c1-31-20-11-10-17(13-19(20)25)26-21(30)14-32-23-28-27-22(15-6-5-7-16(24)12-15)29(23)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,26,30)
InChIKeyGRPLBVZUIHIIIF-UHFFFAOYSA-N
XLogP5.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3279104
2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1260065
N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3578442
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
N-(3-chloro-4-methoxyphenyl)-2-[[5-(1H-indazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2354559
N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3814893
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137046
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046165
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3345379
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 46267518

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2033469) is N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GRPLBVZUIHIIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2S/c1-31-20-11-10-17(13-19(20)25)26-21(30)14-32-23-28-27-22(15-6-5-7-16(24)12-15)29(23)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,26,30).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 485.40 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2033469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).