1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone

C8H12N4O3 — CID 106671113

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CC(O)C(O)C1
InChIInChI=1S/C8H12N4O3/c13-6-1-11(2-7(6)14)8(15)3-12-5-9-4-10-12/h4-7,13-14H,1-3H2
InChIKeyAMXIBAMSNCGHNZ-UHFFFAOYSA-N
MW212.21 g/mol
LogP-2.16
Rot. Bonds2

About 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 106671113) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID106671113
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CC(O)C(O)C1
InChIInChI=1S/C8H12N4O3/c13-6-1-11(2-7(6)14)8(15)3-12-5-9-4-10-12/h4-7,13-14H,1-3H2
InChIKeyAMXIBAMSNCGHNZ-UHFFFAOYSA-N
XLogP-2.16
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-cyclohexylsulfonylazetidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 71809335
1-[3-(methylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 81470062
(3R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 28789819
1-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90627589
(9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95131252
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 114778877
2-(3-amino-1,2,4-triazol-1-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 107210992
ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43409437
1-[(2R)-2-methylpyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 143979250
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 66260539
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94178820

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone (CID 106671113) is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CC(O)C(O)C1.
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is AMXIBAMSNCGHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c13-6-1-11(2-7(6)14)8(15)3-12-5-9-4-10-12/h4-7,13-14H,1-3H2.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 212.21 g/mol, XLogP of -2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 106671113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).