2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide

C14H16N4O4S — CID 91791914

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)NCCSc1cn[nH]n1
InChIInChI=1S/C14H16N4O4S/c1-9(14(19)15-4-5-23-13-7-16-18-17-13)22-10-2-3-11-12(6-10)21-8-20-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyWIVDPEWDYZOWFO-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.21
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide

2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide (PubChem CID 91791914) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
PubChem CID91791914
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)NCCSc1cn[nH]n1
InChIInChI=1S/C14H16N4O4S/c1-9(14(19)15-4-5-23-13-7-16-18-17-13)22-10-2-3-11-12(6-10)21-8-20-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyWIVDPEWDYZOWFO-UHFFFAOYSA-N
XLogP1.21
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide 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

2-(1,3-benzodioxol-5-yloxy)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
CID 91761141
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea
CID 40654746
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
2-(1,3-benzodioxol-5-yloxy)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]propanamide
CID 135102133
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41176932
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
2-(1,3-benzodioxol-5-yloxy)-N-cyclohexylpropanamide
CID 45147830
2-(1,3-benzodioxol-5-yloxy)-N-(3,4-dichlorophenyl)propanamide
CID 45147837
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide
CID 100757652
2-(1,3-benzodioxol-5-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 45147873

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide (CID 91791914) is 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide is CC(Oc1ccc2c(c1)OCO2)C(=O)NCCSc1cn[nH]n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
The InChIKey is WIVDPEWDYZOWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-9(14(19)15-4-5-23-13-7-16-18-17-13)22-10-2-3-11-12(6-10)21-8-20-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,19)(H,16,17,18).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide?
2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide has a molecular weight of 336.37 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 91791914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).