benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate

C17H17N5O3 — CID 163207712

IUPACbenzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](c2ncc3c(=O)[nH]cnn23)C1
InChIInChI=1S/C17H17N5O3/c23-16-14-8-18-15(22(14)20-11-19-16)13-6-7-21(9-13)17(24)25-10-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,19,20,23)/t13-/m1/s1
InChIKeyIXTBZKOKPODNBJ-CYBMUJFWSA-N
MW339.36 g/mol
LogP1.54
Rot. Bonds3

About benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate

benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate (PubChem CID 163207712) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate
PubChem CID163207712
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Namebenzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](c2ncc3c(=O)[nH]cnn23)C1
InChIInChI=1S/C17H17N5O3/c23-16-14-8-18-15(22(14)20-11-19-16)13-6-7-21(9-13)17(24)25-10-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,19,20,23)/t13-/m1/s1
InChIKeyIXTBZKOKPODNBJ-CYBMUJFWSA-N
XLogP1.54
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3R)-3-(2-amino-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 136632560
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CID 86674634
benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 130472322
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
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CID 71214902
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
benzyl 3-(2,3-dihydropyridin-5-yl)pyrrolidine-1-carboxylate
CID 121400104
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate (CID 163207712) is benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](c2ncc3c(=O)[nH]cnn23)C1.
What is the InChIKey of benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate?
The InChIKey is IXTBZKOKPODNBJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17N5O3/c23-16-14-8-18-15(22(14)20-11-19-16)13-6-7-21(9-13)17(24)25-10-12-4-2-1-3-5-12/h1-5,8,11,13H,6-7,9-10H2,(H,19,20,23)/t13-/m1/s1.
What are the key properties of benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate?
benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 163207712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).