N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C18H20N4O3S2 — CID 18113834

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCSCc2ccco2)cc1
InChIInChI=1S/C18H20N4O3S2/c1-24-14-6-4-13(5-7-14)17-20-21-18(26)22(17)11-16(23)19-8-10-27-12-15-3-2-9-25-15/h2-7,9H,8,10-12H2,1H3,(H,19,23)(H,21,26)
InChIKeyCWVNQNCXBLYOCU-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.26
Rot. Bonds9

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 18113834) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID18113834
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCSCc2ccco2)cc1
InChIInChI=1S/C18H20N4O3S2/c1-24-14-6-4-13(5-7-14)17-20-21-18(26)22(17)11-16(23)19-8-10-27-12-15-3-2-9-25-15/h2-7,9H,8,10-12H2,1H3,(H,19,23)(H,21,26)
InChIKeyCWVNQNCXBLYOCU-UHFFFAOYSA-N
XLogP3.26
TPSA85.08 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 ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]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-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17471130
N-(2-ethylphenyl)-2-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 24543900
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55946296
N-benzhydryl-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18104753
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
CID 51315811
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55953926
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18116739
2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide
CID 24552712
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 27758281
N-[4-[[2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]phenyl]-2-methylpropanamide
CID 42122752
N-[4-(2-methoxyphenoxy)phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 42011645
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 30859793

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 18113834) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is COc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCSCc2ccco2)cc1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is CWVNQNCXBLYOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-24-14-6-4-13(5-7-14)17-20-21-18(26)22(17)11-16(23)19-8-10-27-12-15-3-2-9-25-15/h2-7,9H,8,10-12H2,1H3,(H,19,23)(H,21,26).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 404.52 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 18113834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).