3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole

C20H21N3O4S — CID 60593231

IUPAC3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCCCOc2ccc3c(c2)OCO3)nnc1-c1ccoc1C
InChIInChI=1S/C20H21N3O4S/c1-3-8-23-19(16-7-10-24-14(16)2)21-22-20(23)28-11-4-9-25-15-5-6-17-18(12-15)27-13-26-17/h3,5-7,10,12H,1,4,8-9,11,13H2,2H3
InChIKeySDXMLPVZFBCWBT-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.32
Rot. Bonds9

About 3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole

3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 60593231) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID60593231
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCCCOc2ccc3c(c2)OCO3)nnc1-c1ccoc1C
InChIInChI=1S/C20H21N3O4S/c1-3-8-23-19(16-7-10-24-14(16)2)21-22-20(23)28-11-4-9-25-15-5-6-17-18(12-15)27-13-26-17/h3,5-7,10,12H,1,4,8-9,11,13H2,2H3
InChIKeySDXMLPVZFBCWBT-UHFFFAOYSA-N
XLogP4.32
TPSA71.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole 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

4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
CID 34436299
3-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 56785084
1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 112784866
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 16599744
N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 60529331
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726284
3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 60585581
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 24596592
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 31431553
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2927029
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31119771

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole (CID 60593231) is 3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCCCOc2ccc3c(c2)OCO3)nnc1-c1ccoc1C.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is SDXMLPVZFBCWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-8-23-19(16-7-10-24-14(16)2)21-22-20(23)28-11-4-9-25-15-5-6-17-18(12-15)27-13-26-17/h3,5-7,10,12H,1,4,8-9,11,13H2,2H3.
What are the key properties of 3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole?
3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 399.47 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 60593231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).