methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate

C11H16N4O3 — CID 114009914

IUPACmethyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate
SMILESCCc1nc(C(=O)N2CCC(C(=O)OC)C2)n[nH]1
InChIInChI=1S/C11H16N4O3/c1-3-8-12-9(14-13-8)10(16)15-5-4-7(6-15)11(17)18-2/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyFXIQNEDEJUTKJA-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.00
Rot. Bonds3

About methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate

methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 114009914) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate
PubChem CID114009914
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Namemethyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate
SMILESCCc1nc(C(=O)N2CCC(C(=O)OC)C2)n[nH]1
InChIInChI=1S/C11H16N4O3/c1-3-8-12-9(14-13-8)10(16)15-5-4-7(6-15)11(17)18-2/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyFXIQNEDEJUTKJA-UHFFFAOYSA-N
XLogP0.00
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
CID 115301600
[(3S)-3-aminopyrrolidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
CID 115302130
methyl 1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate
CID 114009916
methyl 4-(5-propyl-1H-1,2,4-triazole-3-carbonyl)morpholine-2-carboxylate
CID 107858387
(3R)-1-(5-propyl-1H-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
CID 81119527
methyl 1-(4-amino-5-ethyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
CID 115533013
methyl 1-(1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate
CID 47340273
(5-ethyl-1H-1,2,4-triazol-3-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102745146
methyl 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 136989698
(2,4-dimethylpiperazin-1-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
CID 114086861
methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
CID 47340248
methyl 1-(4-ethylthiadiazole-5-carbonyl)piperidine-3-carboxylate
CID 78919199

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate (CID 114009914) is methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate is CCc1nc(C(=O)N2CCC(C(=O)OC)C2)n[nH]1.
What is the InChIKey of methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is FXIQNEDEJUTKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-3-8-12-9(14-13-8)10(16)15-5-4-7(6-15)11(17)18-2/h7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate?
methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-ethyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 114009914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).