N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C16H20N4O3S — CID 18117954

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N4O3S/c1-2-3-14-18-19-16(24)20(14)9-15(21)17-7-6-11-4-5-12-13(8-11)23-10-22-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,17,21)(H,19,24)
InChIKeyYXGFNZDGOQUPHJ-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.98
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 18117954) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID18117954
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N4O3S/c1-2-3-14-18-19-16(24)20(14)9-15(21)17-7-6-11-4-5-12-13(8-11)23-10-22-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,17,21)(H,19,24)
InChIKeyYXGFNZDGOQUPHJ-UHFFFAOYSA-N
XLogP1.98
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.98
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27658884
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
4-(1,3-benzodioxol-5-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725841
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide
CID 87011212
N-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]ethyl]furan-2-carboxamide
CID 30712190
2-(4-fluorophenyl)-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
CID 31726048
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47122715
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-tert-butylsulfanylacetamide
CID 35371796
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 55657670
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 46480422

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 18117954) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is YXGFNZDGOQUPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-2-3-14-18-19-16(24)20(14)9-15(21)17-7-6-11-4-5-12-13(8-11)23-10-22-12/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,17,21)(H,19,24).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 348.43 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 18117954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).