2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide

C14H23N5OS — CID 50965797

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide
SMILESC=CCN1CCC(CNC(=O)CSc2n[nH]c(CC)n2)C1
InChIInChI=1S/C14H23N5OS/c1-3-6-19-7-5-11(9-19)8-15-13(20)10-21-14-16-12(4-2)17-18-14/h3,11H,1,4-10H2,2H3,(H,15,20)(H,16,17,18)
InChIKeyWKKQSTQCJPBEDI-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.08
Rot. Bonds8

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide (PubChem CID 50965797) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide
PubChem CID50965797
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide
SMILESC=CCN1CCC(CNC(=O)CSc2n[nH]c(CC)n2)C1
InChIInChI=1S/C14H23N5OS/c1-3-6-19-7-5-11(9-19)8-15-13(20)10-21-14-16-12(4-2)17-18-14/h3,11H,1,4-10H2,2H3,(H,15,20)(H,16,17,18)
InChIKeyWKKQSTQCJPBEDI-UHFFFAOYSA-N
XLogP1.08
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 42410974
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 16587812
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide
CID 50957478
3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 64525612
N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide
CID 95194215
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 70778024
N-[(1-prop-2-enylpiperidin-4-yl)methyl]acetamide
CID 51116338
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 799700
1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea
CID 131901047
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 155542360
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 134038518
2-(5-methylpyrimidin-2-yl)sulfanyl-N-[(1-propylpiperidin-3-yl)methyl]acetamide
CID 23590438

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide (CID 50965797) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide is C=CCN1CCC(CNC(=O)CSc2n[nH]c(CC)n2)C1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide?
The InChIKey is WKKQSTQCJPBEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-3-6-19-7-5-11(9-19)8-15-13(20)10-21-14-16-12(4-2)17-18-14/h3,11H,1,4-10H2,2H3,(H,15,20)(H,16,17,18).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide has a molecular weight of 309.44 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide is sourced from PubChem (CID 50965797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).