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

C16H20N4O2S — CID 40901136

IUPACN-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2n[nH]c([C@H]3CCCO3)n2)cc1
InChIInChI=1S/C16H20N4O2S/c1-11-4-6-12(7-5-11)9-17-14(21)10-23-16-18-15(19-20-16)13-3-2-8-22-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,21)(H,18,19,20)/t13-/m1/s1
InChIKeyJEZYHCRAQBSRPU-CYBMUJFWSA-N
MW332.43 g/mol
LogP2.37
Rot. Bonds6

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

N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 40901136) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID40901136
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2n[nH]c([C@H]3CCCO3)n2)cc1
InChIInChI=1S/C16H20N4O2S/c1-11-4-6-12(7-5-11)9-17-14(21)10-23-16-18-15(19-20-16)13-3-2-8-22-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,21)(H,18,19,20)/t13-/m1/s1
InChIKeyJEZYHCRAQBSRPU-CYBMUJFWSA-N
XLogP2.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42894228
N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42930588
2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 40895432
N-cycloheptyl-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408262
N-cycloheptyl-2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408259
N-(2-methylbutan-2-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30409293
N-[(2S)-butan-2-yl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408175
N-(2-methyl-6-propan-2-ylphenyl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34548640
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 31488482
ethyl 5-(4-chlorophenyl)-3-[[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 40843050
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2668191
1-(4-benzylpiperidin-1-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40809104

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 40901136) is N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(CNC(=O)CSc2n[nH]c([C@H]3CCCO3)n2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JEZYHCRAQBSRPU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11-4-6-12(7-5-11)9-17-14(21)10-23-16-18-15(19-20-16)13-3-2-8-22-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,21)(H,18,19,20)/t13-/m1/s1.
What are the key properties of N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 332.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40901136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).