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

C17H22FN3 — CID 138515736

IUPAC2-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
SMILESC=C/C=C\C=C(/C=C)C1CC(F)c2nc(C(C)(C)C)nn21
InChIInChI=1S/C17H22FN3/c1-6-8-9-10-12(7-2)14-11-13(18)15-19-16(17(3,4)5)20-21(14)15/h6-10,13-14H,1-2,11H2,3-5H3/b9-8-,12-10+
InChIKeyJVRRBTIKBUPIPL-LVQHWDRTSA-N
MW287.38 g/mol
LogP4.39
Rot. Bonds4

About 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

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 (PubChem CID 138515736) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID138515736
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name2-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
SMILESC=C/C=C\C=C(/C=C)C1CC(F)c2nc(C(C)(C)C)nn21
InChIInChI=1S/C17H22FN3/c1-6-8-9-10-12(7-2)14-11-13(18)15-19-16(17(3,4)5)20-21(14)15/h6-10,13-14H,1-2,11H2,3-5H3/b9-8-,12-10+
InChIKeyJVRRBTIKBUPIPL-LVQHWDRTSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C\C=C(/C=C)C1CC(F)c2nc(C(C)(C)C)nn21.
What is the InChIKey of 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?
The InChIKey is JVRRBTIKBUPIPL-LVQHWDRTSA-N. The full InChI is InChI=1S/C17H22FN3/c1-6-8-9-10-12(7-2)14-11-13(18)15-19-16(17(3,4)5)20-21(14)15/h6-10,13-14H,1-2,11H2,3-5H3/b9-8-,12-10+.
What are the key properties of 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?
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 has a molecular weight of 287.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138515736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).