2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide

C22H26N4O3S — CID 4223817

IUPAC2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide
SMILESCCCCCOc1ccc(NC(=O)CSc2n[nH]c(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C22H26N4O3S/c1-3-4-5-14-29-19-12-8-17(9-13-19)23-20(27)15-30-22-24-21(25-26-22)16-6-10-18(28-2)11-7-16/h6-13H,3-5,14-15H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyNYWFUBSCPMESLB-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.78
Rot. Bonds11

About 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide (PubChem CID 4223817) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide
PubChem CID4223817
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide
SMILESCCCCCOc1ccc(NC(=O)CSc2n[nH]c(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C22H26N4O3S/c1-3-4-5-14-29-19-12-8-17(9-13-19)23-20(27)15-30-22-24-21(25-26-22)16-6-10-18(28-2)11-7-16/h6-13H,3-5,14-15H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyNYWFUBSCPMESLB-UHFFFAOYSA-N
XLogP4.78
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3600264
N-(4-methoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 936817
4-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7901440
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7896559
N-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155552971
propyl 3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5180408
N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2978611
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18079407
3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 54575922
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 55320403
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide (CID 4223817) is 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide is CCCCCOc1ccc(NC(=O)CSc2n[nH]c(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide?
The InChIKey is NYWFUBSCPMESLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-3-4-5-14-29-19-12-8-17(9-13-19)23-20(27)15-30-22-24-21(25-26-22)16-6-10-18(28-2)11-7-16/h6-13H,3-5,14-15H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide?
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide has a molecular weight of 426.54 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide is sourced from PubChem (CID 4223817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).