2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C17H22FN3 — CID 138553911

IUPAC2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC/C=C\C(=C/C)C1CC(F)c2nc(CC34CC(C3)C4)nn21
InChIInChI=1S/C17H22FN3/c1-3-5-12(4-2)14-6-13(18)16-19-15(20-21(14)16)10-17-7-11(8-17)9-17/h3-5,11,13-14H,6-10H2,1-2H3/b5-3-,12-4+
InChIKeyLQWOTOHVMBYGEM-BVEFSZSYSA-N
MW287.38 g/mol
LogP4.10
Rot. Bonds4

About 2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138553911) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138553911
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC/C=C\C(=C/C)C1CC(F)c2nc(CC34CC(C3)C4)nn21
InChIInChI=1S/C17H22FN3/c1-3-5-12(4-2)14-6-13(18)16-19-15(20-21(14)16)10-17-7-11(8-17)9-17/h3-5,11,13-14H,6-10H2,1-2H3/b5-3-,12-4+
InChIKeyLQWOTOHVMBYGEM-BVEFSZSYSA-N
XLogP4.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Related Compounds

(5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571886
(5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137412513
2-tert-butyl-7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138515736
(5S)-5-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(E)-prop-1-enyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553481
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(E)-3,3-difluoroprop-1-enyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553531
(5S,7S)-2-[(R)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553912
(5S,7S)-2-[(S)-1-bicyclo[1.1.1]pentanyl(fluoro)methyl]-7-fluoro-5-[(2Z,4E)-hepta-2,4-dien-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553913
7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605436
(5S,7S)-2-tert-butyl-7-fluoro-5-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605515
(7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 143770195
2-tert-butyl-6-fluoro-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 156359237
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138553911) is 2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C/C=C\C(=C/C)C1CC(F)c2nc(CC34CC(C3)C4)nn21.
What is the InChIKey of 2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is LQWOTOHVMBYGEM-BVEFSZSYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-3-5-12(4-2)14-6-13(18)16-19-15(20-21(14)16)10-17-7-11(8-17)9-17/h3-5,11,13-14H,6-10H2,1-2H3/b5-3-,12-4+.
What are the key properties of 2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 287.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[1.1.1]pentanylmethyl)-7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138553911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).