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

C12H16FN3 — CID 167297364

IUPAC7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC/C=C\C=C(/C)C1CC(F)c2nc(C)nn21
InChIInChI=1S/C12H16FN3/c1-4-5-6-8(2)11-7-10(13)12-14-9(3)15-16(11)12/h4-6,10-11H,7H2,1-3H3/b5-4-,8-6+
InChIKeyOYVLQWXWBDVNOA-GSGSLZOQSA-N
MW221.28 g/mol
LogP3.06
Rot. Bonds2

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

7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 167297364) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is 7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID167297364
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC/C=C\C=C(/C)C1CC(F)c2nc(C)nn21
InChIInChI=1S/C12H16FN3/c1-4-5-6-8(2)11-7-10(13)12-14-9(3)15-16(11)12/h4-6,10-11H,7H2,1-3H3/b5-4-,8-6+
InChIKeyOYVLQWXWBDVNOA-GSGSLZOQSA-N
XLogP3.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.06
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 7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 167297364) is 7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C/C=C\C=C(/C)C1CC(F)c2nc(C)nn21.
What is the InChIKey of 7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is OYVLQWXWBDVNOA-GSGSLZOQSA-N. The full InChI is InChI=1S/C12H16FN3/c1-4-5-6-8(2)11-7-10(13)12-14-9(3)15-16(11)12/h4-6,10-11H,7H2,1-3H3/b5-4-,8-6+.
What are the key properties of 7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 221.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 167297364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).