N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C18H20N4O2S2 — CID 18119310

IUPACN-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCc1ccc(OCCN(C)C(=O)Cn2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C18H20N4O2S2/c1-13-5-7-14(8-6-13)24-10-9-21(2)16(23)12-22-17(19-20-18(22)25)15-4-3-11-26-15/h3-8,11H,9-10,12H2,1-2H3,(H,20,25)
InChIKeyPBTWXMXMGBCPKB-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.52
Rot. Bonds7

About N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 18119310) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID18119310
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC NameN-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESCc1ccc(OCCN(C)C(=O)Cn2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C18H20N4O2S2/c1-13-5-7-14(8-6-13)24-10-9-21(2)16(23)12-22-17(19-20-18(22)25)15-4-3-11-26-15/h3-8,11H,9-10,12H2,1-2H3,(H,20,25)
InChIKeyPBTWXMXMGBCPKB-UHFFFAOYSA-N
XLogP3.52
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 31285281
N-methyl-N-[2-(3-methylphenoxy)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 31667105
N-[(2-bromophenyl)methyl]-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 31215689
N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 36518221
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)propanamide
CID 27822218
N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 18114217
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27784209
N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27859340
N-[2-(4-methylphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 38507615
N-[4-(4-ethoxyphenoxy)phenyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24575664
N-cyclohexyl-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27670704
1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 27847472

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 18119310) is N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is Cc1ccc(OCCN(C)C(=O)Cn2c(-c3cccs3)n[nH]c2=S)cc1.
What is the InChIKey of N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is PBTWXMXMGBCPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-13-5-7-14(8-6-13)24-10-9-21(2)16(23)12-22-17(19-20-18(22)25)15-4-3-11-26-15/h3-8,11H,9-10,12H2,1-2H3,(H,20,25).
What are the key properties of N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 388.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 18119310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).