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

C9H14N4O2 — CID 79029995

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CC[C@H](O)C1)n1cncn1
InChIInChI=1S/C9H14N4O2/c1-7(13-6-10-5-11-13)9(15)12-3-2-8(14)4-12/h5-8,14H,2-4H2,1H3/t7?,8-/m0/s1
InChIKeyOCTGKKAJVZKBAF-MQWKRIRWSA-N
MW210.24 g/mol
LogP-0.57
Rot. Bonds2

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

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 79029995) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID79029995
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CC[C@H](O)C1)n1cncn1
InChIInChI=1S/C9H14N4O2/c1-7(13-6-10-5-11-13)9(15)12-3-2-8(14)4-12/h5-8,14H,2-4H2,1H3/t7?,8-/m0/s1
InChIKeyOCTGKKAJVZKBAF-MQWKRIRWSA-N
XLogP-0.57
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 55149512
(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95539303
methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
CID 112733819
(2S)-1-[(2R)-2-methylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94000206
2-methyl-2-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 83198639
(3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 114085472
1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 60978671
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
1-(4-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 63259105

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 79029995) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C(=O)N1CC[C@H](O)C1)n1cncn1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is OCTGKKAJVZKBAF-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-7(13-6-10-5-11-13)9(15)12-3-2-8(14)4-12/h5-8,14H,2-4H2,1H3/t7?,8-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 210.24 g/mol, XLogP of -0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 79029995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).