N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide

C20H20Cl2N4OS — CID 2213827

IUPACN-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide
SMILESCCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(C)cc1
InChIInChI=1S/C20H20Cl2N4OS/c1-3-26-18(11-19(27)23-15-8-9-16(21)17(22)10-15)24-25-20(26)28-12-14-6-4-13(2)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,23,27)
InChIKeyVNJQOXNJIXQZLB-UHFFFAOYSA-N
MW435.38 g/mol
LogP5.39
Rot. Bonds7

About N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide

N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 2213827) has the molecular formula C20H20Cl2N4OS and a molecular weight of 435.38 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID2213827
Molecular FormulaC20H20Cl2N4OS
Molecular Weight435.38 g/mol
Exact Mass434.07
IUPAC NameN-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide
SMILESCCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(C)cc1
InChIInChI=1S/C20H20Cl2N4OS/c1-3-26-18(11-19(27)23-15-8-9-16(21)17(22)10-15)24-25-20(26)28-12-14-6-4-13(2)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,23,27)
InChIKeyVNJQOXNJIXQZLB-UHFFFAOYSA-N
XLogP5.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862520
N-(2,3-dichlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073594
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 713065
N-(5-Chloro-2-methyl-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644539
1-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-3-(3-chloro-phenyl)-urea
CID 644954
{4-Benzyl-5-[(4-chloro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester
CID 645914
(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-ylmethyl)-(4-chloro-phenyl)-amine
CID 648763
2-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)acetamide
CID 986416
2-(5-{[2-(benzylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-N-(3,4-dichlorophenyl)acetamide
CID 986486
3-({4-benzyl-5-[(4-chloroanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoic acid
CID 1151948
2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1156400
(4-Chloro-phenyl)-[4-ethyl-5-(4-methyl-benzylsulfanyl)-4H-[1,2,4]triazol-3-ylmethyl]-amine
CID 1156406

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide (CID 2213827) is N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide is CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(C)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is VNJQOXNJIXQZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS/c1-3-26-18(11-19(27)23-15-8-9-16(21)17(22)10-15)24-25-20(26)28-12-14-6-4-13(2)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 435.38 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 2213827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).