2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide

C23H25Cl2N5O2S — CID 1060997

IUPAC2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NCCN3CCOCC3)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H25Cl2N5O2S/c1-16-2-4-17(5-3-16)22-27-28-23(30(22)18-6-7-19(24)20(25)14-18)33-15-21(31)26-8-9-29-10-12-32-13-11-29/h2-7,14H,8-13,15H2,1H3,(H,26,31)
InChIKeyIJUWDFQJAZODSR-UHFFFAOYSA-N
MW506.46 g/mol
LogP4.09
Rot. Bonds8

About 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide

2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 1060997) has the molecular formula C23H25Cl2N5O2S and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID1060997
Molecular FormulaC23H25Cl2N5O2S
Molecular Weight506.46 g/mol
Exact Mass505.11
IUPAC Name2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NCCN3CCOCC3)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H25Cl2N5O2S/c1-16-2-4-17(5-3-16)22-27-28-23(30(22)18-6-7-19(24)20(25)14-18)33-15-21(31)26-8-9-29-10-12-32-13-11-29/h2-7,14H,8-13,15H2,1H3,(H,26,31)
InChIKeyIJUWDFQJAZODSR-UHFFFAOYSA-N
XLogP4.09
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 42742487
2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 23943298
N-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742481
2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 42742452
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 23773242
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742489
N-cyclohexyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742454
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 43006876
N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 42742506
4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 4211740
2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 42742460
1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742470

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 1060997) is 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide is Cc1ccc(-c2nnc(SCC(=O)NCCN3CCOCC3)n2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is IJUWDFQJAZODSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2S/c1-16-2-4-17(5-3-16)22-27-28-23(30(22)18-6-7-19(24)20(25)14-18)33-15-21(31)26-8-9-29-10-12-32-13-11-29/h2-7,14H,8-13,15H2,1H3,(H,26,31).
What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 506.46 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 1060997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).