cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H21N3O4S — CID 646853

IUPACcyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O4S/c1-21-17(12-7-8-14-15(9-12)24-11-23-14)19-20-18(21)26-10-16(22)25-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3
InChIKeyWMJAFSBBJWUWDE-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.18
Rot. Bonds5

About cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 646853) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID646853
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namecyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O4S/c1-21-17(12-7-8-14-15(9-12)24-11-23-14)19-20-18(21)26-10-16(22)25-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3
InChIKeyWMJAFSBBJWUWDE-UHFFFAOYSA-N
XLogP3.18
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 646853) is cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is Cn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccc2c(c1)OCO2.
What is the InChIKey of cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is WMJAFSBBJWUWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-21-17(12-7-8-14-15(9-12)24-11-23-14)19-20-18(21)26-10-16(22)25-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3.
What are the key properties of cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 375.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 646853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).