2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C21H21ClN4O4S — CID 664915

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21ClN4O4S/c1-2-26-19(12-30-16-6-3-14(22)4-7-16)24-25-21(26)31-13-20(27)23-15-5-8-17-18(11-15)29-10-9-28-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,23,27)
InChIKeyYVOYPFXZOVKAFB-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.03
Rot. Bonds8

About 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 664915) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID664915
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21ClN4O4S/c1-2-26-19(12-30-16-6-3-14(22)4-7-16)24-25-21(26)31-13-20(27)23-15-5-8-17-18(11-15)29-10-9-28-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,23,27)
InChIKeyYVOYPFXZOVKAFB-UHFFFAOYSA-N
XLogP4.03
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 664915) is 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is YVOYPFXZOVKAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-2-26-19(12-30-16-6-3-14(22)4-7-16)24-25-21(26)31-13-20(27)23-15-5-8-17-18(11-15)29-10-9-28-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,23,27).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 460.94 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 664915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).