2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C22H17N3O4S — CID 2747221

IUPAC2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C22H17N3O4S/c26-17(15-5-2-1-3-6-15)14-30-22-24-23-21(19-7-4-10-27-19)25(22)16-8-9-18-20(13-16)29-12-11-28-18/h1-10,13H,11-12,14H2
InChIKeyMBOSSTXILTUNRX-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.27
Rot. Bonds6

About 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 2747221) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID2747221
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C22H17N3O4S/c26-17(15-5-2-1-3-6-15)14-30-22-24-23-21(19-7-4-10-27-19)25(22)16-8-9-18-20(13-16)29-12-11-28-18/h1-10,13H,11-12,14H2
InChIKeyMBOSSTXILTUNRX-UHFFFAOYSA-N
XLogP4.27
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone 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-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 91635987
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2045332
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 2090459
1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4812976
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27350511
1-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2218934
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46751434
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1278636
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 53097487
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 159234722

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 2747221) is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(-c2ccco2)n1-c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is MBOSSTXILTUNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-17(15-5-2-1-3-6-15)14-30-22-24-23-21(19-7-4-10-27-19)25(22)16-8-9-18-20(13-16)29-12-11-28-18/h1-10,13H,11-12,14H2.
What are the key properties of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 419.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2747221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).