2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C19H23N5O2S — CID 3181032

IUPAC2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1
InChIInChI=1S/C19H23N5O2S/c1-3-4-10-24-17(12-15-8-6-5-7-9-15)21-22-19(24)27-13-18(25)20-16-11-14(2)26-23-16/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,20,23,25)
InChIKeyXUZDDBLAGAUNLL-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.70
Rot. Bonds9

About 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 3181032) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID3181032
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1
InChIInChI=1S/C19H23N5O2S/c1-3-4-10-24-17(12-15-8-6-5-7-9-15)21-22-19(24)27-13-18(25)20-16-11-14(2)26-23-16/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,20,23,25)
InChIKeyXUZDDBLAGAUNLL-UHFFFAOYSA-N
XLogP3.70
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide with MolForge

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Related Compounds

2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2543627
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2572862
2-((1-(4-isopropylphenyl)-1H-tetrazol-5-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 6491290
N-(5-Methyl-isoxazol-3-yl)-2-(4-methyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650567
2-(4-Butyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653597
N1-[4-(trifluoromethyl)phenyl]-2-{[4-methyl-5-(5-methylisoxazol-3-yl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2746254
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528581
2-{4-Ethyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 644820
2-{4-Cyclohexyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 647946
2-[5-Benzyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653987
N-(5-Methyl-isoxazol-3-yl)-2-(1-phenyl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655013
N-(5-Methyl-isoxazol-3-yl)-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 655906

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 3181032) is 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is CCCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1.
What is the InChIKey of 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is XUZDDBLAGAUNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-3-4-10-24-17(12-15-8-6-5-7-9-15)21-22-19(24)27-13-18(25)20-16-11-14(2)26-23-16/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,20,23,25).
What are the key properties of 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 385.49 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 3181032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).