2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C20H22N4O2S — CID 2194313

IUPAC2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C20H22N4O2S/c1-26-13-12-24-18(14-16-8-4-2-5-9-16)22-23-20(24)27-15-19(25)21-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,21,25)
InChIKeyBHXSBYLHFKHECI-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.25
Rot. Bonds9

About 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2194313) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2194313
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCOCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C20H22N4O2S/c1-26-13-12-24-18(14-16-8-4-2-5-9-16)22-23-20(24)27-15-19(25)21-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,21,25)
InChIKeyBHXSBYLHFKHECI-UHFFFAOYSA-N
XLogP3.25
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2194313) is 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is BHXSBYLHFKHECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-26-13-12-24-18(14-16-8-4-2-5-9-16)22-23-20(24)27-15-19(25)21-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,21,25).
What are the key properties of 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 382.49 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2194313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).