1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C9H14N4O2 — CID 66260539

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCC[C@H]1CO
InChIInChI=1S/C9H14N4O2/c14-5-8-2-1-3-13(8)9(15)4-12-7-10-6-11-12/h6-8,14H,1-5H2/t8-/m0/s1
InChIKeyREUANBUYOPRASJ-QMMMGPOBSA-N
MW210.24 g/mol
LogP-0.74
Rot. Bonds3

About 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 66260539) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID66260539
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCC[C@H]1CO
InChIInChI=1S/C9H14N4O2/c14-5-8-2-1-3-13(8)9(15)4-12-7-10-6-11-12/h6-8,14H,1-5H2/t8-/m0/s1
InChIKeyREUANBUYOPRASJ-QMMMGPOBSA-N
XLogP-0.74
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-2-yl]acetic acid
CID 54899337
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
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1-[(2R)-2-methylpyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 143979250
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
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1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 94106624
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(triazol-1-yl)ethanone
CID 115348314
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 43421717
N-[2-[(2R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-2-yl]ethyl]benzamide
CID 92634245
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 98763927
2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 111428221
(3R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 28789819
(2R)-1-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidine-2-carboxamide
CID 95750565

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 66260539) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is REUANBUYOPRASJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N4O2/c14-5-8-2-1-3-13(8)9(15)4-12-7-10-6-11-12/h6-8,14H,1-5H2/t8-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 210.24 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 66260539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).