N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C17H24N4O3S — CID 46480422

IUPACN-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C17H24N4O3S/c1-4-6-15-19-20-17(25)21(15)11-16(22)18-10-12-7-8-13(24-5-2)14(9-12)23-3/h7-9H,4-6,10-11H2,1-3H3,(H,18,22)(H,20,25)
InChIKeyBSYFOWWKGMVZED-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.62
Rot. Bonds9

About N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 46480422) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID46480422
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C17H24N4O3S/c1-4-6-15-19-20-17(25)21(15)11-16(22)18-10-12-7-8-13(24-5-2)14(9-12)23-3/h7-9H,4-6,10-11H2,1-3H3,(H,18,22)(H,20,25)
InChIKeyBSYFOWWKGMVZED-UHFFFAOYSA-N
XLogP2.62
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18104619
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47122715
N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 55661073
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 56548263
2-(3,4-dichlorophenoxy)-N-[(4-ethoxy-3-methoxyphenyl)methyl]acetamide
CID 55660605
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
2-(4-fluorophenyl)-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
CID 31726048
2-[(4-ethoxy-3-methoxyphenyl)methylamino]-N-ethylacetamide
CID 43398915
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18117954
3-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 46478795
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27883682

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 46480422) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCc1ccc(OCC)c(OC)c1.
What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is BSYFOWWKGMVZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-4-6-15-19-20-17(25)21(15)11-16(22)18-10-12-7-8-13(24-5-2)14(9-12)23-3/h7-9H,4-6,10-11H2,1-3H3,(H,18,22)(H,20,25).
What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 364.47 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 46480422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).