2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide

C19H24N4OS — CID 17481167

IUPAC2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CSc1nncn1-c1cc(C)ccc1C
InChIInChI=1S/C19H24N4OS/c1-6-19(7-2,8-3)21-17(24)12-25-18-22-20-13-23(18)16-11-14(4)9-10-15(16)5/h1,9-11,13H,7-8,12H2,2-5H3,(H,21,24)
InChIKeyLIVUEHLYAGMSRC-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.28
Rot. Bonds7

About 2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide

2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide (PubChem CID 17481167) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
PubChem CID17481167
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CSc1nncn1-c1cc(C)ccc1C
InChIInChI=1S/C19H24N4OS/c1-6-19(7-2,8-3)21-17(24)12-25-18-22-20-13-23(18)16-11-14(4)9-10-15(16)5/h1,9-11,13H,7-8,12H2,2-5H3,(H,21,24)
InChIKeyLIVUEHLYAGMSRC-UHFFFAOYSA-N
XLogP3.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40583670
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
CID 63315413
N-(2,6-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583799
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 41426707
N-(2,6-dichlorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583887
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583448
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41424446
4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
CID 78765150
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7263103
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 40583843
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 40583459
N-cycloheptyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51140768

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide (CID 17481167) is 2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide is C#CC(CC)(CC)NC(=O)CSc1nncn1-c1cc(C)ccc1C.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The InChIKey is LIVUEHLYAGMSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-6-19(7-2,8-3)21-17(24)12-25-18-22-20-13-23(18)16-11-14(4)9-10-15(16)5/h1,9-11,13H,7-8,12H2,2-5H3,(H,21,24).
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide has a molecular weight of 356.50 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide is sourced from PubChem (CID 17481167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).