N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H20N4O3S — CID 655999

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O3S/c1-2-24-18(10-14-6-4-3-5-7-14)22-23-20(24)28-12-19(25)21-15-8-9-16-17(11-15)27-13-26-16/h3-9,11H,2,10,12-13H2,1H3,(H,21,25)
InChIKeyHKVGNVWVUJBRFC-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.35
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 655999) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID655999
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O3S/c1-2-24-18(10-14-6-4-3-5-7-14)22-23-20(24)28-12-19(25)21-15-8-9-16-17(11-15)27-13-26-16/h3-9,11H,2,10,12-13H2,1H3,(H,21,25)
InChIKeyHKVGNVWVUJBRFC-UHFFFAOYSA-N
XLogP3.35
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 655999) is N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HKVGNVWVUJBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-2-24-18(10-14-6-4-3-5-7-14)22-23-20(24)28-12-19(25)21-15-8-9-16-17(11-15)27-13-26-16/h3-9,11H,2,10,12-13H2,1H3,(H,21,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 655999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).