2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C13H16N4O2S — CID 62401297

IUPAC2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(Cn1cc(CO)nn1)N1CCCC1c1cccs1
InChIInChI=1S/C13H16N4O2S/c18-9-10-7-16(15-14-10)8-13(19)17-5-1-3-11(17)12-4-2-6-20-12/h2,4,6-7,11,18H,1,3,5,8-9H2
InChIKeyUYDDSNVURIEYOY-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.20
Rot. Bonds4

About 2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 62401297) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID62401297
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(Cn1cc(CO)nn1)N1CCCC1c1cccs1
InChIInChI=1S/C13H16N4O2S/c18-9-10-7-16(15-14-10)8-13(19)17-5-1-3-11(17)12-4-2-6-20-12/h2,4,6-7,11,18H,1,3,5,8-9H2
InChIKeyUYDDSNVURIEYOY-UHFFFAOYSA-N
XLogP1.20
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94871156
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 62039896
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
2-pyridin-2-ylsulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47110609
2-(1-methylimidazol-2-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188448
2-(4-pyridin-2-ylpiperazin-1-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199552
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
2-(1-aminocyclobutyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 79853993
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
1-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 63031694
1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95329045
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 62401297) is 2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is O=C(Cn1cc(CO)nn1)N1CCCC1c1cccs1.
What is the InChIKey of 2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is UYDDSNVURIEYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c18-9-10-7-16(15-14-10)8-13(19)17-5-1-3-11(17)12-4-2-6-20-12/h2,4,6-7,11,18H,1,3,5,8-9H2.
What are the key properties of 2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 292.36 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)triazol-1-yl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 62401297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).