1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C14H14N4O3 — CID 63006198

IUPAC1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C14H14N4O3/c19-13(17-7-6-10(9-17)14(20)21)12-8-15-18(16-12)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,20,21)
InChIKeyZSDVBBSUQWTPEJ-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.81
Rot. Bonds3

About 1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid

1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63006198) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63006198
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cnn(-c3ccccc3)n2)C1
InChIInChI=1S/C14H14N4O3/c19-13(17-7-6-10(9-17)14(20)21)12-8-15-18(16-12)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,20,21)
InChIKeyZSDVBBSUQWTPEJ-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 115969425
(3-hydroxyazetidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 55178970
1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121153964
(2-phenyltriazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995171
(4-benzylpiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 110702375
3-[1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159881
(4-methoxyphenyl)-[1-(2-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone
CID 51324265
[(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 97417197
(4-ethoxypiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 56817705
methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982434
[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 119103853

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 63006198) is 1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cnn(-c3ccccc3)n2)C1.
What is the InChIKey of 1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZSDVBBSUQWTPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-13(17-7-6-10(9-17)14(20)21)12-8-15-18(16-12)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,20,21).
What are the key properties of 1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63006198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).