2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide

C22H26N4O2S — CID 55503742

IUPAC2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide
SMILESCCC(NC(=O)CSc1nncn1-c1ccc(C)c(C)c1)c1ccc(OC)cc1
InChIInChI=1S/C22H26N4O2S/c1-5-20(17-7-10-19(28-4)11-8-17)24-21(27)13-29-22-25-23-14-26(22)18-9-6-15(2)16(3)12-18/h6-12,14,20H,5,13H2,1-4H3,(H,24,27)
InChIKeyDDKAZBMXNGEQST-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.25
Rot. Bonds8

About 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide (PubChem CID 55503742) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide
PubChem CID55503742
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide
SMILESCCC(NC(=O)CSc1nncn1-c1ccc(C)c(C)c1)c1ccc(OC)cc1
InChIInChI=1S/C22H26N4O2S/c1-5-20(17-7-10-19(28-4)11-8-17)24-21(27)13-29-22-25-23-14-26(22)18-9-6-15(2)16(3)12-18/h6-12,14,20H,5,13H2,1-4H3,(H,24,27)
InChIKeyDDKAZBMXNGEQST-UHFFFAOYSA-N
XLogP4.25
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide with MolForge

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Related Compounds

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 46423616
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 51327364
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7870077
N-(2-ethyl-1-thiophen-2-ylbutyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55904547
N-[1-(3-chlorophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46508446
N-[2-(2-fluorophenoxy)-1-phenylethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55737194
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 28956181
N-(2,5-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164584
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42310783
N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51729000
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 7813202

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide (CID 55503742) is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide is CCC(NC(=O)CSc1nncn1-c1ccc(C)c(C)c1)c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide?
The InChIKey is DDKAZBMXNGEQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-5-20(17-7-10-19(28-4)11-8-17)24-21(27)13-29-22-25-23-14-26(22)18-9-6-15(2)16(3)12-18/h6-12,14,20H,5,13H2,1-4H3,(H,24,27).
What are the key properties of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide?
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 55503742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).