N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C22H26N4O2S — CID 3544760

IUPACN-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCOCCNC(=O)CCCSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-17-10-12-18(13-11-17)21-24-25-22(26(21)19-7-4-3-5-8-19)29-16-6-9-20(27)23-14-15-28-2/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,23,27)
InChIKeyCYZTVVOWSWVIKN-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.88
Rot. Bonds10

About N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 3544760) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID3544760
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCOCCNC(=O)CCCSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-17-10-12-18(13-11-17)21-24-25-22(26(21)19-7-4-3-5-8-19)29-16-6-9-20(27)23-14-15-28-2/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,23,27)
InChIKeyCYZTVVOWSWVIKN-UHFFFAOYSA-N
XLogP3.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 4658196
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)butanamide
CID 42741572
N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730850
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 3976453
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 3950732
N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730645
5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)pentanamide
CID 42742250
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide
CID 4273334
5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide
CID 42730657
N-(3,3-diphenylpropyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42741712
5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide
CID 42742266
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 3544760) is N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is COCCNC(=O)CCCSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is CYZTVVOWSWVIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-17-10-12-18(13-11-17)21-24-25-22(26(21)19-7-4-3-5-8-19)29-16-6-9-20(27)23-14-15-28-2/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,23,27).
What are the key properties of N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 410.54 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 3544760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).