cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C11H14FN3O — CID 137408709

IUPACcyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCC[C@@H]1C[C@H](F)c2nc(C(=O)C3CC3)nn21
InChIInChI=1S/C11H14FN3O/c1-2-7-5-8(12)11-13-10(14-15(7)11)9(16)6-3-4-6/h6-8H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyDMOXICFBKKUGBU-SFYZADRCSA-N
MW223.25 g/mol
LogP2.24
Rot. Bonds3

About cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 137408709) has the molecular formula C11H14FN3O and a molecular weight of 223.25 g/mol. Its IUPAC name is cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID137408709
Molecular FormulaC11H14FN3O
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Namecyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCC[C@@H]1C[C@H](F)c2nc(C(=O)C3CC3)nn21
InChIInChI=1S/C11H14FN3O/c1-2-7-5-8(12)11-13-10(14-15(7)11)9(16)6-3-4-6/h6-8H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyDMOXICFBKKUGBU-SFYZADRCSA-N
XLogP2.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 137408709) is cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is CC[C@@H]1C[C@H](F)c2nc(C(=O)C3CC3)nn21.
What is the InChIKey of cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is DMOXICFBKKUGBU-SFYZADRCSA-N. The full InChI is InChI=1S/C11H14FN3O/c1-2-7-5-8(12)11-13-10(14-15(7)11)9(16)6-3-4-6/h6-8H,2-5H2,1H3/t7-,8+/m1/s1.
What are the key properties of cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 223.25 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 137408709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).