(2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid

C9H12N4O3 — CID 28789696

IUPAC(2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Cn1cncn1
InChIInChI=1S/C9H12N4O3/c14-8(4-12-6-10-5-11-12)13-3-1-2-7(13)9(15)16/h5-7H,1-4H2,(H,15,16)/t7-/m0/s1
InChIKeyCAWNHLMICMRLFZ-ZETCQYMHSA-N
MW224.22 g/mol
LogP-0.65
Rot. Bonds3

About (2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 28789696) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is (2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID28789696
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name(2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Cn1cncn1
InChIInChI=1S/C9H12N4O3/c14-8(4-12-6-10-5-11-12)13-3-1-2-7(13)9(15)16/h5-7H,1-4H2,(H,15,16)/t7-/m0/s1
InChIKeyCAWNHLMICMRLFZ-ZETCQYMHSA-N
XLogP-0.65
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 28789696) is (2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)Cn1cncn1.
What is the InChIKey of (2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CAWNHLMICMRLFZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N4O3/c14-8(4-12-6-10-5-11-12)13-3-1-2-7(13)9(15)16/h5-7H,1-4H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 28789696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).