2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol

C24H23N5O2 — CID 66839350

IUPAC2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol
SMILESCOc1cc(/C=C/c2nc3n(n2)CCC3(O)c2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23N5O2/c1-17-15-28(16-25-17)20-10-8-18(14-21(20)31-2)9-11-22-26-23-24(30,12-13-29(23)27-22)19-6-4-3-5-7-19/h3-11,14-16,30H,12-13H2,1-2H3/b11-9+
InChIKeyFNARBQGPNNSZRG-PKNBQFBNSA-N
MW413.48 g/mol
LogP3.59
Rot. Bonds5

About 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol

2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol (PubChem CID 66839350) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol.

Molecular Properties

Compound Name2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol
PubChem CID66839350
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol
SMILESCOc1cc(/C=C/c2nc3n(n2)CCC3(O)c2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H23N5O2/c1-17-15-28(16-25-17)20-10-8-18(14-21(20)31-2)9-11-22-26-23-24(30,12-13-29(23)27-22)19-6-4-3-5-7-19/h3-11,14-16,30H,12-13H2,1-2H3/b11-9+
InChIKeyFNARBQGPNNSZRG-PKNBQFBNSA-N
XLogP3.59
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(2-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol
CID 66839184
2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol
CID 66839727
[8-(3-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
CID 66839397
(8R)-8-methoxy-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine
CID 91315733
[(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol;[(8R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methanol
CID 160695729
(8R)-8-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 90787949
4-[(8S)-8-hydroxy-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile
CID 58259661
(8S)-8-(3,5-difluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 91130670
8-benzylidene-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine
CID 76624821
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
(8S)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 58259729
2-[(E)-2-[2-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-ol
CID 66839222

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol?
The IUPAC name of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol (CID 66839350) is 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol.
What is the SMILES notation for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol?
The canonical SMILES for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol is COc1cc(/C=C/c2nc3n(n2)CCC3(O)c2ccccc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol?
The InChIKey is FNARBQGPNNSZRG-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-17-15-28(16-25-17)20-10-8-18(14-21(20)31-2)9-11-22-26-23-24(30,12-13-29(23)27-22)19-6-4-3-5-7-19/h3-11,14-16,30H,12-13H2,1-2H3/b11-9+.
What are the key properties of 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol?
2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol has a molecular weight of 413.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol is sourced from PubChem (CID 66839350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).