3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one

C14H18N4O2S — CID 122149418

IUPAC3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one
SMILESCCn1c(SCCC2CCNC2=O)nnc1-c1ccco1
InChIInChI=1S/C14H18N4O2S/c1-2-18-12(11-4-3-8-20-11)16-17-14(18)21-9-6-10-5-7-15-13(10)19/h3-4,8,10H,2,5-7,9H2,1H3,(H,15,19)
InChIKeyMPOHWFZGARGIST-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.18
Rot. Bonds6

About 3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one

3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one (PubChem CID 122149418) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one
PubChem CID122149418
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one
SMILESCCn1c(SCCC2CCNC2=O)nnc1-c1ccco1
InChIInChI=1S/C14H18N4O2S/c1-2-18-12(11-4-3-8-20-11)16-17-14(18)21-9-6-10-5-7-15-13(10)19/h3-4,8,10H,2,5-7,9H2,1H3,(H,15,19)
InChIKeyMPOHWFZGARGIST-UHFFFAOYSA-N
XLogP2.18
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one with MolForge

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethylazanium
CID 2428335
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 78812877
(3R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one
CID 125420911
3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylpiperidin-2-one
CID 126796455
4-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931317
1-(1-adamantyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4794744
3-(1,3-dioxolan-4-ylmethylsulfanyl)-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 154760904
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21373696
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7951792
3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 55390447
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 124832736
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11892784

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one?
The IUPAC name of 3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one (CID 122149418) is 3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one is CCn1c(SCCC2CCNC2=O)nnc1-c1ccco1.
What is the InChIKey of 3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one?
The InChIKey is MPOHWFZGARGIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-2-18-12(11-4-3-8-20-11)16-17-14(18)21-9-6-10-5-7-15-13(10)19/h3-4,8,10H,2,5-7,9H2,1H3,(H,15,19).
What are the key properties of 3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one?
3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one has a molecular weight of 306.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 122149418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).