2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C15H18FN3 — CID 163981197

IUPAC2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC1CC=CC=C1C1CC(F)c2nc(C3CC3)nn21
InChIInChI=1S/C15H18FN3/c1-9-4-2-3-5-11(9)13-8-12(16)15-17-14(10-6-7-10)18-19(13)15/h2-3,5,9-10,12-13H,4,6-8H2,1H3
InChIKeySYMYKOPMUYLHFC-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.63
Rot. Bonds2

About 2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 163981197) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID163981197
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC1CC=CC=C1C1CC(F)c2nc(C3CC3)nn21
InChIInChI=1S/C15H18FN3/c1-9-4-2-3-5-11(9)13-8-12(16)15-17-14(10-6-7-10)18-19(13)15/h2-3,5,9-10,12-13H,4,6-8H2,1H3
InChIKeySYMYKOPMUYLHFC-UHFFFAOYSA-N
XLogP3.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 163981197) is 2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CC1CC=CC=C1C1CC(F)c2nc(C3CC3)nn21.
What is the InChIKey of 2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is SYMYKOPMUYLHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3/c1-9-4-2-3-5-11(9)13-8-12(16)15-17-14(10-6-7-10)18-19(13)15/h2-3,5,9-10,12-13H,4,6-8H2,1H3.
What are the key properties of 2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 259.33 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-fluoro-5-(6-methylcyclohexa-1,3-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 163981197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).