(5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C15H14FN5 — CID 163774332

IUPAC(5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC[C@H]1C[C@@H](c2ccccc2)n2nc(-n3cnc(F)c3)nc21
InChIInChI=1S/C15H14FN5/c1-10-7-12(11-5-3-2-4-6-11)21-14(10)18-15(19-21)20-8-13(16)17-9-20/h2-6,8-10,12H,7H2,1H3/t10-,12-/m0/s1
InChIKeyMJCMQFOYHQZHTG-JQWIXIFHSA-N
MW283.31 g/mol
LogP2.70
Rot. Bonds2

About (5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 163774332) has the molecular formula C15H14FN5 and a molecular weight of 283.31 g/mol. Its IUPAC name is (5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID163774332
Molecular FormulaC15H14FN5
Molecular Weight283.31 g/mol
Exact Mass283.12
IUPAC Name(5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC[C@H]1C[C@@H](c2ccccc2)n2nc(-n3cnc(F)c3)nc21
InChIInChI=1S/C15H14FN5/c1-10-7-12(11-5-3-2-4-6-11)21-14(10)18-15(19-21)20-8-13(16)17-9-20/h2-6,8-10,12H,7H2,1H3/t10-,12-/m0/s1
InChIKeyMJCMQFOYHQZHTG-JQWIXIFHSA-N
XLogP2.70
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-7-fluoro-2-(4-fluoroimidazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543216
(5S,7S)-2-cyclopropylsulfanyl-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 163722559
(5S,7S)-7-fluoro-2-imidazol-1-yl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543232
(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine
CID 138543248
(5S,7S)-7-fluoro-5-phenyl-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605517
(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571253
(5S,7R)-2-bromo-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137408329
1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylpropan-1-one
CID 138504526
1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2,2-dimethylpropan-1-one
CID 137408057
(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 134563953
7-fluoro-5-phenyl-2-prop-1-en-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 175611407
2-bromo-7-deuterio-7-fluoro-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
CID 137408170

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 163774332) is (5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C[C@H]1C[C@@H](c2ccccc2)n2nc(-n3cnc(F)c3)nc21.
What is the InChIKey of (5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is MJCMQFOYHQZHTG-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H14FN5/c1-10-7-12(11-5-3-2-4-6-11)21-14(10)18-15(19-21)20-8-13(16)17-9-20/h2-6,8-10,12H,7H2,1H3/t10-,12-/m0/s1.
What are the key properties of (5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 283.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-(4-fluoroimidazol-1-yl)-7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 163774332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).