N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H21Cl2N5O2S — CID 3140154

IUPACN-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C21H21Cl2N5O2S/c1-3-28-19(11-24-18-10-15(22)6-9-17(18)23)26-27-21(28)31-12-20(30)25-16-7-4-14(5-8-16)13(2)29/h4-10,24H,3,11-12H2,1-2H3,(H,25,30)
InChIKeyVMXWNXATCCPOCJ-UHFFFAOYSA-N
MW478.41 g/mol
LogP5.15
Rot. Bonds9

About N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3140154) has the molecular formula C21H21Cl2N5O2S and a molecular weight of 478.41 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3140154
Molecular FormulaC21H21Cl2N5O2S
Molecular Weight478.41 g/mol
Exact Mass477.08
IUPAC NameN-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C21H21Cl2N5O2S/c1-3-28-19(11-24-18-10-15(22)6-9-17(18)23)26-27-21(28)31-12-20(30)25-16-7-4-14(5-8-16)13(2)29/h4-10,24H,3,11-12H2,1-2H3,(H,25,30)
InChIKeyVMXWNXATCCPOCJ-UHFFFAOYSA-N
XLogP5.15
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3921718
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126350698
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3933459
N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 4552929
N-(4-chlorophenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708511
N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995769
methyl 4-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126370579
N-(4-acetylphenyl)-3-(2,5-dichloroanilino)propanamide
CID 109041021
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21167004
N-(2-chlorophenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140132
N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3138555
3,4-dichloro-N-[[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360003

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3140154) is N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CNc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VMXWNXATCCPOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2S/c1-3-28-19(11-24-18-10-15(22)6-9-17(18)23)26-27-21(28)31-12-20(30)25-16-7-4-14(5-8-16)13(2)29/h4-10,24H,3,11-12H2,1-2H3,(H,25,30).
What are the key properties of N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 478.41 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[5-[(2,5-dichloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3140154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).