benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate

C18H18N4O3 — CID 137105609

IUPACbenzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C18H18N4O3/c23-17-15-9-5-11-22(15)20-16(19-17)14-8-4-10-21(14)18(24)25-12-13-6-2-1-3-7-13/h1-3,5-7,9,11,14H,4,8,10,12H2,(H,19,20,23)
InChIKeyAOQGJQWMSDBVCL-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.50
Rot. Bonds3

About benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate

benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 137105609) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
PubChem CID137105609
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namebenzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C18H18N4O3/c23-17-15-9-5-11-22(15)20-16(19-17)14-8-4-10-21(14)18(24)25-12-13-6-2-1-3-7-13/h1-3,5-7,9,11,14H,4,8,10,12H2,(H,19,20,23)
InChIKeyAOQGJQWMSDBVCL-UHFFFAOYSA-N
XLogP2.50
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

5-[(2R)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-1,2,4-triazole-3-carboxylic acid
CID 125453058
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 102542728
benzyl 2-[2-(3-methylimidazol-4-yl)phenyl]pyrrolidine-1-carboxylate
CID 134525051
5-methyl-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3-oxazole-4-carboxylic acid
CID 85274193
benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 157216684
benzyl 2-(6-propyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 91032110
benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541660
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate (CID 137105609) is benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is AOQGJQWMSDBVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17-15-9-5-11-22(15)20-16(19-17)14-8-4-10-21(14)18(24)25-12-13-6-2-1-3-7-13/h1-3,5-7,9,11,14H,4,8,10,12H2,(H,19,20,23).
What are the key properties of benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate?
benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 137105609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).