2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C17H22N4O2S — CID 2668191

IUPAC2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)n[nH]2)cc1
InChIInChI=1S/C17H22N4O2S/c1-2-12-5-7-13(8-6-12)16-19-17(21-20-16)24-11-15(22)18-10-14-4-3-9-23-14/h5-8,14H,2-4,9-11H2,1H3,(H,18,22)(H,19,20,21)/t14-/m1/s1
InChIKeyBQRHQBVAOPGJRY-CQSZACIVSA-N
MW346.46 g/mol
LogP2.42
Rot. Bonds7

About 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 2668191) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID2668191
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)n[nH]2)cc1
InChIInChI=1S/C17H22N4O2S/c1-2-12-5-7-13(8-6-12)16-19-17(21-20-16)24-11-15(22)18-10-14-4-3-9-23-14/h5-8,14H,2-4,9-11H2,1H3,(H,18,22)(H,19,20,21)/t14-/m1/s1
InChIKeyBQRHQBVAOPGJRY-CQSZACIVSA-N
XLogP2.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 17441890
2-[[2-(4-ethylphenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51436051
N-[[(2S)-oxolan-2-yl]methyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9266565
2-[6-(4-ethylphenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7206133
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2200753
2-[[5-(3,4-dimethoxyphenyl)-2-(4-ethylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92657535
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2126590
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8885151
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538406
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907695
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538290
2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51408170

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 2668191) is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCc1ccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is BQRHQBVAOPGJRY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-12-5-7-13(8-6-12)16-19-17(21-20-16)24-11-15(22)18-10-14-4-3-9-23-14/h5-8,14H,2-4,9-11H2,1H3,(H,18,22)(H,19,20,21)/t14-/m1/s1.
What are the key properties of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 2668191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).