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

C17H24N4OS — CID 24573707

IUPAC2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CSc1nnc(C2CC2)n1CC=C
InChIInChI=1S/C17H24N4OS/c1-5-11-21-15(13-9-10-13)19-20-16(21)23-12-14(22)18-17(6-2,7-3)8-4/h2,5,13H,1,7-12H2,3-4H3,(H,18,22)
InChIKeyCARGSGISPAITMG-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.74
Rot. Bonds9

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

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide (PubChem CID 24573707) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
PubChem CID24573707
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CSc1nnc(C2CC2)n1CC=C
InChIInChI=1S/C17H24N4OS/c1-5-11-21-15(13-9-10-13)19-20-16(21)23-12-14(22)18-17(6-2,7-3)8-4/h2,5,13H,1,7-12H2,3-4H3,(H,18,22)
InChIKeyCARGSGISPAITMG-UHFFFAOYSA-N
XLogP2.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 121498778
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 47096176
N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29311141
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19726962
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51216305
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19726974
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 17419411
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2603013
N-cyclohexyl-2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17264614
N-cyclohexyl-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2603096
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764325
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 892114

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide (CID 24573707) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide is C#CC(CC)(CC)NC(=O)CSc1nnc(C2CC2)n1CC=C.
What is the InChIKey of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The InChIKey is CARGSGISPAITMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-5-11-21-15(13-9-10-13)19-20-16(21)23-12-14(22)18-17(6-2,7-3)8-4/h2,5,13H,1,7-12H2,3-4H3,(H,18,22).
What are the key properties of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide has a molecular weight of 332.47 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide is sourced from PubChem (CID 24573707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).