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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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).