N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H20N4O3S2 — CID 4855504

IUPACN-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)cc1OCC
InChIInChI=1S/C18H20N4O3S2/c1-3-24-13-8-7-12(10-14(13)25-4-2)19-16(23)11-27-18-20-17(21-22-18)15-6-5-9-26-15/h5-10H,3-4,11H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeySNZGKPBRVIQGMP-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.06
Rot. Bonds9

About N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4855504) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4855504
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC NameN-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)cc1OCC
InChIInChI=1S/C18H20N4O3S2/c1-3-24-13-8-7-12(10-14(13)25-4-2)19-16(23)11-27-18-20-17(21-22-18)15-6-5-9-26-15/h5-10H,3-4,11H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeySNZGKPBRVIQGMP-UHFFFAOYSA-N
XLogP4.06
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(3-ethylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7456673
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
CID 55323981
N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4681827
N-(2,5-dimethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3592973
N-(4-cyanophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3914644
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5130921
N-(4-ethoxy-2-nitrophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3536121
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4781437
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
CID 16587844
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9361168
methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1259320
N-naphthalen-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3998683

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4855504) is N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SNZGKPBRVIQGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-3-24-13-8-7-12(10-14(13)25-4-2)19-16(23)11-27-18-20-17(21-22-18)15-6-5-9-26-15/h5-10H,3-4,11H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 404.52 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4855504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).