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

C19H17Cl3N4OS — CID 2204939

IUPAC2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl3N4OS/c1-2-26-17(10-18(27)23-14-7-8-15(21)16(22)9-14)24-25-19(26)28-11-12-3-5-13(20)6-4-12/h3-9H,2,10-11H2,1H3,(H,23,27)
InChIKeyXKGLVGIPXGPMOQ-UHFFFAOYSA-N
MW455.80 g/mol
LogP5.73
Rot. Bonds7

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

2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 2204939) has the molecular formula C19H17Cl3N4OS and a molecular weight of 455.80 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID2204939
Molecular FormulaC19H17Cl3N4OS
Molecular Weight455.80 g/mol
Exact Mass454.02
IUPAC Name2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl3N4OS/c1-2-26-17(10-18(27)23-14-7-8-15(21)16(22)9-14)24-25-19(26)28-11-12-3-5-13(20)6-4-12/h3-9H,2,10-11H2,1H3,(H,23,27)
InChIKeyXKGLVGIPXGPMOQ-UHFFFAOYSA-N
XLogP5.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.80
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)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 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide (CID 2204939) is 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide is CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is XKGLVGIPXGPMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4OS/c1-2-26-17(10-18(27)23-14-7-8-15(21)16(22)9-14)24-25-19(26)28-11-12-3-5-13(20)6-4-12/h3-9H,2,10-11H2,1H3,(H,23,27).
What are the key properties of 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide?
2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 455.80 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 2204939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).