(5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C17H22FN3 — CID 167297204

IUPAC(5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C3CC3(C)C)nn21
InChIInChI=1S/C17H22FN3/c1-5-6-7-8-11(2)14-9-13(18)16-19-15(20-21(14)16)12-10-17(12,3)4/h5-8,12-14H,2,9-10H2,1,3-4H3/b6-5-,8-7-/t12?,13-,14-/m0/s1
InChIKeyPKJPQMNTCITXMO-CROGSKOCSA-N
MW287.38 g/mol
LogP4.44
Rot. Bonds4

About (5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 167297204) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is (5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID167297204
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name(5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C3CC3(C)C)nn21
InChIInChI=1S/C17H22FN3/c1-5-6-7-8-11(2)14-9-13(18)16-19-15(20-21(14)16)12-10-17(12,3)4/h5-8,12-14H,2,9-10H2,1,3-4H3/b6-5-,8-7-/t12?,13-,14-/m0/s1
InChIKeyPKJPQMNTCITXMO-CROGSKOCSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 167297204) is (5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C3CC3(C)C)nn21.
What is the InChIKey of (5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is PKJPQMNTCITXMO-CROGSKOCSA-N. The full InChI is InChI=1S/C17H22FN3/c1-5-6-7-8-11(2)14-9-13(18)16-19-15(20-21(14)16)12-10-17(12,3)4/h5-8,12-14H,2,9-10H2,1,3-4H3/b6-5-,8-7-/t12?,13-,14-/m0/s1.
What are the key properties of (5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 287.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 167297204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).