1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

C10H14N4O3 — CID 55149512

IUPAC1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC(C(=O)O)C1)n1cncn1
InChIInChI=1S/C10H14N4O3/c1-7(14-6-11-5-12-14)9(15)13-3-2-8(4-13)10(16)17/h5-8H,2-4H2,1H3,(H,16,17)
InChIKeyMTKQIIWEOKAEOQ-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.23
Rot. Bonds3

About 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 55149512) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID55149512
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC(C(=O)O)C1)n1cncn1
InChIInChI=1S/C10H14N4O3/c1-7(14-6-11-5-12-14)9(15)13-3-2-8(4-13)10(16)17/h5-8H,2-4H2,1H3,(H,16,17)
InChIKeyMTKQIIWEOKAEOQ-UHFFFAOYSA-N
XLogP-0.23
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
CID 112733819
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
(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
2-methyl-2-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 83198639
(2S)-1-[(2R)-2-methylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94000206
2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 79364357
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
(3R)-1-[(2R)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124610502

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 55149512) is 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is CC(C(=O)N1CCC(C(=O)O)C1)n1cncn1.
What is the InChIKey of 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MTKQIIWEOKAEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-7(14-6-11-5-12-14)9(15)13-3-2-8(4-13)10(16)17/h5-8H,2-4H2,1H3,(H,16,17).
What are the key properties of 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 238.25 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55149512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).