N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H26N4O2S2 — CID 17137059

IUPACN-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCSc1ccccc1NC(=O)CSc1nnc(COC)n1-c1ccccc1
InChIInChI=1S/C22H26N4O2S2/c1-3-4-14-29-19-13-9-8-12-18(19)23-21(27)16-30-22-25-24-20(15-28-2)26(22)17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3,(H,23,27)
InChIKeyOYLOREPLSSCECF-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.04
Rot. Bonds11

About N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17137059) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17137059
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC NameN-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCSc1ccccc1NC(=O)CSc1nnc(COC)n1-c1ccccc1
InChIInChI=1S/C22H26N4O2S2/c1-3-4-14-29-19-13-9-8-12-18(19)23-21(27)16-30-22-25-24-20(15-28-2)26(22)17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3,(H,23,27)
InChIKeyOYLOREPLSSCECF-UHFFFAOYSA-N
XLogP5.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17137060
N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136997
methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17137075
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17136912
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17136960
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17136910
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17136992
N-[4-(ethylsulfamoyl)phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17137069
2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17136822
N-(3-chloro-2-methylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169857
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154723

Frequently Asked Questions

What is the IUPAC name of N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17137059) is N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCSc1ccccc1NC(=O)CSc1nnc(COC)n1-c1ccccc1.
What is the InChIKey of N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OYLOREPLSSCECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-3-4-14-29-19-13-9-8-12-18(19)23-21(27)16-30-22-25-24-20(15-28-2)26(22)17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3,(H,23,27).
What are the key properties of N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 442.61 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butylsulfanylphenyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17137059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).