N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C20H24N4O3S — CID 55661073

IUPACN-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCc1cccc(COCc2ccco2)c1
InChIInChI=1S/C20H24N4O3S/c1-2-5-18-22-23-20(28)24(18)12-19(25)21-11-15-6-3-7-16(10-15)13-26-14-17-8-4-9-27-17/h3-4,6-10H,2,5,11-14H2,1H3,(H,21,25)(H,23,28)
InChIKeyREVKLRWPUNLHMD-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.52
Rot. Bonds10

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

N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 55661073) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID55661073
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCc1cccc(COCc2ccco2)c1
InChIInChI=1S/C20H24N4O3S/c1-2-5-18-22-23-20(28)24(18)12-19(25)21-11-15-6-3-7-16(10-15)13-26-14-17-8-4-9-27-17/h3-4,6-10H,2,5,11-14H2,1H3,(H,21,25)(H,23,28)
InChIKeyREVKLRWPUNLHMD-UHFFFAOYSA-N
XLogP3.52
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.52
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-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]ethyl]furan-2-carboxamide
CID 30712190
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47122715
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 46480422
2-(2,6-dimethylphenoxy)-N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]acetamide
CID 46470415
2-(4-ethylphenoxy)-N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]acetamide
CID 55660922
N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-3-(4-methylphenyl)propanamide
CID 55661006
N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 55661087
2-(4-fluorophenyl)-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
CID 31726048
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18104619
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 60516106
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 46564504

Frequently Asked Questions

What is the IUPAC name of N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 55661073) is N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCc1cccc(COCc2ccco2)c1.
What is the InChIKey of N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is REVKLRWPUNLHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-2-5-18-22-23-20(28)24(18)12-19(25)21-11-15-6-3-7-16(10-15)13-26-14-17-8-4-9-27-17/h3-4,6-10H,2,5,11-14H2,1H3,(H,21,25)(H,23,28).
What are the key properties of N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 400.50 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 55661073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).