N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N4O2S — CID 54575412

IUPACN-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)c3)n[nH]2)cc1C
InChIInChI=1S/C21H24N4O2S/c1-5-27-18-7-6-16(11-15(18)4)20-23-21(25-24-20)28-12-19(26)22-17-9-13(2)8-14(3)10-17/h6-11H,5,12H2,1-4H3,(H,22,26)(H,23,24,25)
InChIKeyLSUVMAAEFHQHRJ-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.53
Rot. Bonds7

About N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 54575412) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID54575412
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)c3)n[nH]2)cc1C
InChIInChI=1S/C21H24N4O2S/c1-5-27-18-7-6-16(11-15(18)4)20-23-21(25-24-20)28-12-19(26)22-17-9-13(2)8-14(3)10-17/h6-11H,5,12H2,1-4H3,(H,22,26)(H,23,24,25)
InChIKeyLSUVMAAEFHQHRJ-UHFFFAOYSA-N
XLogP4.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 54575412) is N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)c3)n[nH]2)cc1C.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LSUVMAAEFHQHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-5-27-18-7-6-16(11-15(18)4)20-23-21(25-24-20)28-12-19(26)22-17-9-13(2)8-14(3)10-17/h6-11H,5,12H2,1-4H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[5-(4-ethoxy-3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 54575412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).