2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C24H28N4O3S — CID 42964177

IUPAC2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)NCC2CCCO2)n1CCc1ccccc1
InChIInChI=1S/C24H28N4O3S/c1-30-21-12-6-5-11-20(21)23-26-27-24(28(23)14-13-18-8-3-2-4-9-18)32-17-22(29)25-16-19-10-7-15-31-19/h2-6,8-9,11-12,19H,7,10,13-17H2,1H3,(H,25,29)
InChIKeyPFXWJVFLDAPUEO-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.58
Rot. Bonds10

About 2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 42964177) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID42964177
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccccc1-c1nnc(SCC(=O)NCC2CCCO2)n1CCc1ccccc1
InChIInChI=1S/C24H28N4O3S/c1-30-21-12-6-5-11-20(21)23-26-27-24(28(23)14-13-18-8-3-2-4-9-18)32-17-22(29)25-16-19-10-7-15-31-19/h2-6,8-9,11-12,19H,7,10,13-17H2,1H3,(H,25,29)
InChIKeyPFXWJVFLDAPUEO-UHFFFAOYSA-N
XLogP3.58
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 29156008
N-[[(2R)-oxolan-2-yl]methyl]-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25453713
N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16509556
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 135905109
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 16509562
1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16509573
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 42328442
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29155995
2-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5168064
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2520010
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 35719511
N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46829167

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 42964177) is 2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is COc1ccccc1-c1nnc(SCC(=O)NCC2CCCO2)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is PFXWJVFLDAPUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-30-21-12-6-5-11-20(21)23-26-27-24(28(23)14-13-18-8-3-2-4-9-18)32-17-22(29)25-16-19-10-7-15-31-19/h2-6,8-9,11-12,19H,7,10,13-17H2,1H3,(H,25,29).
What are the key properties of 2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 452.58 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 42964177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).