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

C16H16FN3O2 — CID 137408118

IUPAC[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1(CO)CC1
InChIInChI=1S/C16H16FN3O2/c17-11-8-12(10-4-2-1-3-5-10)20-15(11)18-14(19-20)13(22)16(9-21)6-7-16/h1-5,11-12,21H,6-9H2/t11-,12-/m0/s1
InChIKeyRJMNJOUSAXSSBN-RYUDHWBXSA-N
MW301.32 g/mol
LogP2.24
Rot. Bonds4

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

[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone (PubChem CID 137408118) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone
PubChem CID137408118
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1(CO)CC1
InChIInChI=1S/C16H16FN3O2/c17-11-8-12(10-4-2-1-3-5-10)20-15(11)18-14(19-20)13(22)16(9-21)6-7-16/h1-5,11-12,21H,6-9H2/t11-,12-/m0/s1
InChIKeyRJMNJOUSAXSSBN-RYUDHWBXSA-N
XLogP2.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone (CID 137408118) is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone is O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1(CO)CC1.
What is the InChIKey of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone?
The InChIKey is RJMNJOUSAXSSBN-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-11-8-12(10-4-2-1-3-5-10)20-15(11)18-14(19-20)13(22)16(9-21)6-7-16/h1-5,11-12,21H,6-9H2/t11-,12-/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone?
[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone has a molecular weight of 301.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[1-(hydroxymethyl)cyclopropyl]methanone is sourced from PubChem (CID 137408118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).