ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

C14H15N3O3 — CID 134571894

IUPACethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@H]2O
InChIInChI=1S/C14H15N3O3/c1-2-20-14(19)12-15-13-11(18)8-10(17(13)16-12)9-6-4-3-5-7-9/h3-7,10-11,18H,2,8H2,1H3/t10-,11+/m0/s1
InChIKeyDBAYNCXDNXDUAC-WDEREUQCSA-N
MW273.29 g/mol
LogP1.48
Rot. Bonds3

About ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (PubChem CID 134571894) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
PubChem CID134571894
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Nameethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@H]2O
InChIInChI=1S/C14H15N3O3/c1-2-20-14(19)12-15-13-11(18)8-10(17(13)16-12)9-6-4-3-5-7-9/h3-7,10-11,18H,2,8H2,1H3/t10-,11+/m0/s1
InChIKeyDBAYNCXDNXDUAC-WDEREUQCSA-N
XLogP1.48
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (5R,7R)-7-hydroxy-5-propyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
CID 137408402
cyclopropyl-[(5S,7R)-7-hydroxy-5-(2-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137412655
cyclopropyl-[(5S,7S)-7-methoxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408149
[(5S,7S)-7-chloro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone
CID 137408553
2-bromo-1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethanone
CID 137408362
(5R,7R)-7-fluoro-N-methoxy-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 137412416
(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
CID 175031512
cyclobutyl-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
CID 137408105
ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate
CID 138605456
(5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 134563941
(1-fluorocyclopropyl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 137408314
7-fluoro-5-phenyl-2-prop-1-en-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 175611407

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The IUPAC name of ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (CID 134571894) is ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.
What is the SMILES notation for ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The canonical SMILES for ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is CCOC(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@H]2O.
What is the InChIKey of ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The InChIKey is DBAYNCXDNXDUAC-WDEREUQCSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-20-14(19)12-15-13-11(18)8-10(17(13)16-12)9-6-4-3-5-7-9/h3-7,10-11,18H,2,8H2,1H3/t10-,11+/m0/s1.
What are the key properties of ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is sourced from PubChem (CID 134571894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).