3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole

C24H21N3O4S — CID 16644053

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(COc3ccc4c(c3)OCO4)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C24H21N3O4S/c1-28-19-9-7-18(8-10-19)27-23(14-29-20-11-12-21-22(13-20)31-16-30-21)25-26-24(27)32-15-17-5-3-2-4-6-17/h2-13H,14-16H2,1H3
InChIKeyYWXJSWAODKVGTC-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.88
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole

3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 16644053) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID16644053
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(COc3ccc4c(c3)OCO4)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C24H21N3O4S/c1-28-19-9-7-18(8-10-19)27-23(14-29-20-11-12-21-22(13-20)31-16-30-21)25-26-24(27)32-15-17-5-3-2-4-6-17/h2-13H,14-16H2,1H3
InChIKeyYWXJSWAODKVGTC-UHFFFAOYSA-N
XLogP4.88
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-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-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 2404861
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 16504334
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 42472942
2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169804
3-(1,3-benzodioxol-5-yl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 4578950
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 24718777
3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42985110
N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2081917

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole (CID 16644053) is 3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-n2c(COc3ccc4c(c3)OCO4)nnc2SCc2ccccc2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is YWXJSWAODKVGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-28-19-9-7-18(8-10-19)27-23(14-29-20-11-12-21-22(13-20)31-16-30-21)25-26-24(27)32-15-17-5-3-2-4-6-17/h2-13H,14-16H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole?
3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 447.52 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 16644053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).