3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C10H14N4O3 — CID 55245399

IUPAC3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ncn[nH]2)C1
InChIInChI=1S/C10H14N4O3/c1-2-10(9(16)17)3-4-14(5-10)8(15)7-11-6-12-13-7/h6H,2-5H2,1H3,(H,16,17)(H,11,12,13)
InChIKeyMGGONVODFJWFCJ-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.13
Rot. Bonds3

About 3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 55245399) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID55245399
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ncn[nH]2)C1
InChIInChI=1S/C10H14N4O3/c1-2-10(9(16)17)3-4-14(5-10)8(15)7-11-6-12-13-7/h6H,2-5H2,1H3,(H,16,17)(H,11,12,13)
InChIKeyMGGONVODFJWFCJ-UHFFFAOYSA-N
XLogP0.13
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 55245399) is 3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2ncn[nH]2)C1.
What is the InChIKey of 3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MGGONVODFJWFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-2-10(9(16)17)3-4-14(5-10)8(15)7-11-6-12-13-7/h6H,2-5H2,1H3,(H,16,17)(H,11,12,13).
What are the key properties of 3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 238.25 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55245399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).