2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C23H26N4O3S — CID 4884261

IUPAC2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccccc1OCc1nnc(SCC(=O)NCC2CCCO2)n1-c1ccccc1
InChIInChI=1S/C23H26N4O3S/c1-17-8-5-6-12-20(17)30-15-21-25-26-23(27(21)18-9-3-2-4-10-18)31-16-22(28)24-14-19-11-7-13-29-19/h2-6,8-10,12,19H,7,11,13-16H2,1H3,(H,24,28)
InChIKeyWNBXBGADQDWCNL-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.54
Rot. Bonds9

About 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4884261) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4884261
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccccc1OCc1nnc(SCC(=O)NCC2CCCO2)n1-c1ccccc1
InChIInChI=1S/C23H26N4O3S/c1-17-8-5-6-12-20(17)30-15-21-25-26-23(27(21)18-9-3-2-4-10-18)31-16-22(28)24-14-19-11-7-13-29-19/h2-6,8-10,12,19H,7,11,13-16H2,1H3,(H,24,28)
InChIKeyWNBXBGADQDWCNL-UHFFFAOYSA-N
XLogP3.54
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 8889150
N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154747
2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 46270136
N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37284662
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4673523
4-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2525014
2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40622681
1-(azepan-1-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34246908
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2096628
N-[[(2R)-oxolan-2-yl]methyl]-2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25453713
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7124188
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7124189

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 4884261) is 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccccc1OCc1nnc(SCC(=O)NCC2CCCO2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is WNBXBGADQDWCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-17-8-5-6-12-20(17)30-15-21-25-26-23(27(21)18-9-3-2-4-10-18)31-16-22(28)24-14-19-11-7-13-29-19/h2-6,8-10,12,19H,7,11,13-16H2,1H3,(H,24,28).
What are the key properties of 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 438.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4884261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).