2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C23H22N6O — CID 66839162

IUPAC2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOc1cc(/C=C/c2nc3n(n2)CCC3c2ccccc2)cnc1-n1cnc(C)c1
InChIInChI=1S/C23H22N6O/c1-16-14-28(15-25-16)23-20(30-2)12-17(13-24-23)8-9-21-26-22-19(10-11-29(22)27-21)18-6-4-3-5-7-18/h3-9,12-15,19H,10-11H2,1-2H3/b9-8+
InChIKeyACQIMOVNZRINTH-CMDGGOBGSA-N
MW398.47 g/mol
LogP3.88
Rot. Bonds5

About 2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 66839162) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID66839162
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOc1cc(/C=C/c2nc3n(n2)CCC3c2ccccc2)cnc1-n1cnc(C)c1
InChIInChI=1S/C23H22N6O/c1-16-14-28(15-25-16)23-20(30-2)12-17(13-24-23)8-9-21-26-22-19(10-11-29(22)27-21)18-6-4-3-5-7-18/h3-9,12-15,19H,10-11H2,1-2H3/b9-8+
InChIKeyACQIMOVNZRINTH-CMDGGOBGSA-N
XLogP3.88
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839114
(7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 163814888
(8R)-8-(4-chlorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299770
8-(4-bromophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839235
(8R)-8-(4-bromophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 91341940
8-(6-chloro-3-pyridinyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 76624838
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(2-nitrosophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 88945139
1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one
CID 66839271
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[2-(methoxymethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839286
(7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 159131783
(8R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine;(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 159586904
8-cyclopropyl-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66839149

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 66839162) is 2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is COc1cc(/C=C/c2nc3n(n2)CCC3c2ccccc2)cnc1-n1cnc(C)c1.
What is the InChIKey of 2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is ACQIMOVNZRINTH-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H22N6O/c1-16-14-28(15-25-16)23-20(30-2)12-17(13-24-23)8-9-21-26-22-19(10-11-29(22)27-21)18-6-4-3-5-7-18/h3-9,12-15,19H,10-11H2,1-2H3/b9-8+.
What are the key properties of 2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 398.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 66839162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).