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

C25H24F3N5O — CID 162556538

IUPAC(7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOc1cc(/C=C/c2nc3n(n2)CC[C@@H]3C2CC=CC=C2C(F)(F)F)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F3N5O/c1-16-14-32(15-29-16)21-9-7-17(13-22(21)34-2)8-10-23-30-24-19(11-12-33(24)31-23)18-5-3-4-6-20(18)25(26,27)28/h3-4,6-10,13-15,18-19H,5,11-12H2,1-2H3/b10-8+/t18?,19-/m1/s1
InChIKeyJWCIUKWCUCIULQ-CYLADHHCSA-N
MW467.50 g/mol
LogP5.50
Rot. Bonds5

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

(7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 162556538) has the molecular formula C25H24F3N5O and a molecular weight of 467.50 g/mol. Its IUPAC name is (7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID162556538
Molecular FormulaC25H24F3N5O
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name(7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOc1cc(/C=C/c2nc3n(n2)CC[C@@H]3C2CC=CC=C2C(F)(F)F)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F3N5O/c1-16-14-32(15-29-16)21-9-7-17(13-22(21)34-2)8-10-23-30-24-19(11-12-33(24)31-23)18-5-3-4-6-20(18)25(26,27)28/h3-4,6-10,13-15,18-19H,5,11-12H2,1-2H3/b10-8+/t18?,19-/m1/s1
InChIKeyJWCIUKWCUCIULQ-CYLADHHCSA-N
XLogP5.50
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 162556538) is (7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is COc1cc(/C=C/c2nc3n(n2)CC[C@@H]3C2CC=CC=C2C(F)(F)F)ccc1-n1cnc(C)c1.
What is the InChIKey of (7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is JWCIUKWCUCIULQ-CYLADHHCSA-N. The full InChI is InChI=1S/C25H24F3N5O/c1-16-14-32(15-29-16)21-9-7-17(13-22(21)34-2)8-10-23-30-24-19(11-12-33(24)31-23)18-5-3-4-6-20(18)25(26,27)28/h3-4,6-10,13-15,18-19H,5,11-12H2,1-2H3/b10-8+/t18?,19-/m1/s1.
What are the key properties of (7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 467.50 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-7-[2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 162556538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).