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

C21H22Cl2N4OS — CID 42742460

IUPAC2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N4OS/c1-4-26(5-2)19(28)13-29-21-25-24-20(15-8-6-14(3)7-9-15)27(21)16-10-11-17(22)18(23)12-16/h6-12H,4-5,13H2,1-3H3
InChIKeyWJBWFKRTJWOPLJ-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.51
Rot. Bonds7

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

2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 42742460) has the molecular formula C21H22Cl2N4OS and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID42742460
Molecular FormulaC21H22Cl2N4OS
Molecular Weight449.41 g/mol
Exact Mass448.09
IUPAC Name2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N4OS/c1-4-26(5-2)19(28)13-29-21-25-24-20(15-8-6-14(3)7-9-15)27(21)16-10-11-17(22)18(23)12-16/h6-12H,4-5,13H2,1-3H3
InChIKeyWJBWFKRTJWOPLJ-UHFFFAOYSA-N
XLogP5.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide with MolForge

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Related Compounds

N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071772
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2044539
2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 42742452
5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid
CID 42741267
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-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 42798781
N,N-diethyl-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154337
N-cyclohexyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742454
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 42741487
N-butyl-5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 42742506
1-(4-benzylpiperazin-1-yl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42742470
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742489

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,N-diethylacetamide?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 42742460) is 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is WJBWFKRTJWOPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4OS/c1-4-26(5-2)19(28)13-29-21-25-24-20(15-8-6-14(3)7-9-15)27(21)16-10-11-17(22)18(23)12-16/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 449.41 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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,N-diethylacetamide is sourced from PubChem (CID 42742460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).