1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C9H14N4O3 — CID 79410838

IUPAC1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1C[C@@H](O)[C@@H](O)C1)n1cncn1
InChIInChI=1S/C9H14N4O3/c1-6(13-5-10-4-11-13)9(16)12-2-7(14)8(15)3-12/h4-8,14-15H,2-3H2,1H3/t6?,7-,8+
InChIKeyUELGVSDCUXTIGK-IEESLHIDSA-N
MW226.24 g/mol
LogP-1.60
Rot. Bonds2

About 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 79410838) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID79410838
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1C[C@@H](O)[C@@H](O)C1)n1cncn1
InChIInChI=1S/C9H14N4O3/c1-6(13-5-10-4-11-13)9(16)12-2-7(14)8(15)3-12/h4-8,14-15H,2-3H2,1H3/t6?,7-,8+
InChIKeyUELGVSDCUXTIGK-IEESLHIDSA-N
XLogP-1.60
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 79410838) is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C(=O)N1C[C@@H](O)[C@@H](O)C1)n1cncn1.
What is the InChIKey of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is UELGVSDCUXTIGK-IEESLHIDSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-6(13-5-10-4-11-13)9(16)12-2-7(14)8(15)3-12/h4-8,14-15H,2-3H2,1H3/t6?,7-,8+.
What are the key properties of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 226.24 g/mol, XLogP of -1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 79410838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).