2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
Basic information
- CAS
626213-20-5- Standard SMILES
CC(C)(C)NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1- InChIKey
MNGCQUDHTCPCOS-UHFFFAOYSA-N- Molecular formula
- C22H30N4O3S
- Average molar mass
- 430.6 g/mol
- Monoisotopic mass
- 430.20386201
Names & identifiers
- Preferred name
- 2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
- IUPAC
- 2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
Names & synonyms
2-(5-Benzo[1,3]dioxol-5-ylmethyl-4-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamideSMR000007638ASN 07048803MLS000033470MLS002538899CHEMBL1363587DTXSID901110011HMS1685F12HMS2453L19AKOS000685701626213-20-52-[[5-(1,3-Benzodioxol-5-ylmethyl)-4-cyclohexyl-4H-1,2,4-triazol-3-yl]thio]-N-(1,1-dimethylethyl)acetamide
Database identifiers
- CAS
626213-20-5- PubChem CID
- 645929
- DTXSID
DTXSID901110011- ChEMBL
CHEMBL1363587
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 581
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Compound notes
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