3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole

C23H19N3O2S — CID 56677036

IUPAC3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-3-7-17(8-4-1)16-29-23-25-24-22(26(23)19-9-5-2-6-10-19)18-11-12-20-21(15-18)28-14-13-27-20/h1-12,15H,13-14,16H2
InChIKeyBOZVLTXDFQQDRD-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.00
Rot. Bonds5

About 3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole

3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole (PubChem CID 56677036) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
PubChem CID56677036
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-3-7-17(8-4-1)16-29-23-25-24-22(26(23)19-9-5-2-6-10-19)18-11-12-20-21(15-18)28-14-13-27-20/h1-12,15H,13-14,16H2
InChIKeyBOZVLTXDFQQDRD-UHFFFAOYSA-N
XLogP5.00
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-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

3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
4-(4-Ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
3-(2,6-difluorobenzylthio)-5-(3,4-dimethoxybenzyl)-4-(4-fluorophenyl)-4H-1,2,4-triazole
CID 66740913
3-(4-Ethoxy-phenyl)-4,5-diphenyl-4H-[1,2,4]triazole
CID 798145
[4-Phenyl-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 984203
3-(3,4-dimethoxyphenyl)-5-({[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-1,2,4-oxadiazole
CID 1250940
5-({[5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 1252572
2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1367532
3-{[2-(2-methoxyphenoxy)ethyl]sulfanyl}-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 1815824
2-[4-Amino-5-(3,4-dimethoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
CID 1995603
1-{[(2,3-Dihydro-1,4-benzodioxin-6-yl)methyl]sulfanyl}-[1,2,4]triazolo[4,3-a]quinoline
CID 2056178
3-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
CID 2147825

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole (CID 56677036) is 3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole is c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1.
What is the InChIKey of 3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The InChIKey is BOZVLTXDFQQDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-3-7-17(8-4-1)16-29-23-25-24-22(26(23)19-9-5-2-6-10-19)18-11-12-20-21(15-18)28-14-13-27-20/h1-12,15H,13-14,16H2.
What are the key properties of 3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole has a molecular weight of 401.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 56677036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).