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

C23H26N4O2S — CID 46270136

IUPAC2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2-c2ccccc2)cc1C
InChIInChI=1S/C23H26N4O2S/c1-16-10-11-18(13-17(16)2)22-25-26-23(27(22)19-7-4-3-5-8-19)30-15-21(28)24-14-20-9-6-12-29-20/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3,(H,24,28)
InChIKeyWZZXVGJFHXGYDI-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.94
Rot. Bonds7

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

2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 46270136) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID46270136
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2-c2ccccc2)cc1C
InChIInChI=1S/C23H26N4O2S/c1-16-10-11-18(13-17(16)2)22-25-26-23(27(22)19-7-4-3-5-8-19)30-15-21(28)24-14-20-9-6-12-29-20/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3,(H,24,28)
InChIKeyWZZXVGJFHXGYDI-UHFFFAOYSA-N
XLogP3.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41001263
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2096628
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7207660
2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 23736982
2-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 136824464
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
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4673523
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4884261
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2519146
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 4612847
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2462182

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 46270136) is 2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2-c2ccccc2)cc1C.
What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is WZZXVGJFHXGYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16-10-11-18(13-17(16)2)22-25-26-23(27(22)19-7-4-3-5-8-19)30-15-21(28)24-14-20-9-6-12-29-20/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3,(H,24,28).
What are the key properties of 2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 422.55 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 46270136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).