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

C20H20Cl2N4OS — CID 42742452

IUPAC2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(C)C)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H20Cl2N4OS/c1-12(2)23-18(27)11-28-20-25-24-19(14-6-4-13(3)5-7-14)26(20)15-8-9-16(21)17(22)10-15/h4-10,12H,11H2,1-3H3,(H,23,27)
InChIKeyHBALUPABHLQVDQ-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.17
Rot. Bonds6

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

2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 42742452) has the molecular formula C20H20Cl2N4OS and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID42742452
Molecular FormulaC20H20Cl2N4OS
Molecular Weight435.38 g/mol
Exact Mass434.07
IUPAC Name2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(C)C)n2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H20Cl2N4OS/c1-12(2)23-18(27)11-28-20-25-24-19(14-6-4-13(3)5-7-14)26(20)15-8-9-16(21)17(22)10-15/h4-10,12H,11H2,1-3H3,(H,23,27)
InChIKeyHBALUPABHLQVDQ-UHFFFAOYSA-N
XLogP5.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-cyclopropyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742481
N-cyclohexyl-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742454
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7256920
2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 42742460
N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3281126
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7274713
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 46269967
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7274716
2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 1060997
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742489
5-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoic acid
CID 42741267
N-(3-methylbutan-2-yl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741664

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-propan-2-ylacetamide?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (CID 42742452) is 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is Cc1ccc(-c2nnc(SCC(=O)NC(C)C)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-propan-2-ylacetamide?
The InChIKey is HBALUPABHLQVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS/c1-12(2)23-18(27)11-28-20-25-24-19(14-6-4-13(3)5-7-14)26(20)15-8-9-16(21)17(22)10-15/h4-10,12H,11H2,1-3H3,(H,23,27).
What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 435.38 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 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-propan-2-ylacetamide is sourced from PubChem (CID 42742452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).