(2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid

C14H14N4O3 — CID 61136582

IUPAC(2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C14H14N4O3/c19-13(17-8-4-7-12(17)14(20)21)11-9-18(16-15-11)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2,(H,20,21)/t12-/m0/s1
InChIKeyOHHCPCZQIJEPMA-LBPRGKRZSA-N
MW286.29 g/mol
LogP0.96
Rot. Bonds3

About (2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61136582) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is (2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID61136582
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name(2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C14H14N4O3/c19-13(17-8-4-7-12(17)14(20)21)11-9-18(16-15-11)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2,(H,20,21)/t12-/m0/s1
InChIKeyOHHCPCZQIJEPMA-LBPRGKRZSA-N
XLogP0.96
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1-phenylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78921319
3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359250
(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113549
[2-(2-hydroxyethyl)piperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 110888051
1-(1-phenylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
CID 119175836
[(2R)-2-(furan-2-yl)azepan-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 95725001
(4-aminopiperidin-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 66485052
(2S)-1-[2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 125149679
4-(1-phenyltriazole-4-carbonyl)morpholine-2-carboxylic acid
CID 119239902
(2R)-1-(1-pyridin-3-ylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370965
1-(6-oxo-1H-pyridazine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355515
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64559743

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 61136582) is (2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of (2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OHHCPCZQIJEPMA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-13(17-8-4-7-12(17)14(20)21)11-9-18(16-15-11)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61136582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).