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

C15H15F2N3O — CID 138515781

IUPAC(1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol
SMILESOC(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1(F)CC1
InChIInChI=1S/C15H15F2N3O/c16-10-8-11(9-4-2-1-3-5-9)20-14(10)18-13(19-20)12(21)15(17)6-7-15/h1-5,10-12,21H,6-8H2/t10-,11-,12?/m0/s1
InChIKeyHHIGAYKEXDCCRD-NDQFZYFBSA-N
MW291.30 g/mol
LogP2.82
Rot. Bonds3

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

(1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol (PubChem CID 138515781) has the molecular formula C15H15F2N3O and a molecular weight of 291.30 g/mol. Its IUPAC name is (1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol.

Molecular Properties

Compound Name(1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol
PubChem CID138515781
Molecular FormulaC15H15F2N3O
Molecular Weight291.30 g/mol
Exact Mass291.12
IUPAC Name(1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol
SMILESOC(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1(F)CC1
InChIInChI=1S/C15H15F2N3O/c16-10-8-11(9-4-2-1-3-5-9)20-14(10)18-13(19-20)12(21)15(17)6-7-15/h1-5,10-12,21H,6-8H2/t10-,11-,12?/m0/s1
InChIKeyHHIGAYKEXDCCRD-NDQFZYFBSA-N
XLogP2.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol?
The IUPAC name of (1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol (CID 138515781) is (1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol.
What is the SMILES notation for (1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol?
The canonical SMILES for (1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol is OC(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)C1(F)CC1.
What is the InChIKey of (1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol?
The InChIKey is HHIGAYKEXDCCRD-NDQFZYFBSA-N. The full InChI is InChI=1S/C15H15F2N3O/c16-10-8-11(9-4-2-1-3-5-9)20-14(10)18-13(19-20)12(21)15(17)6-7-15/h1-5,10-12,21H,6-8H2/t10-,11-,12?/m0/s1.
What are the key properties of (1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol?
(1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol has a molecular weight of 291.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclopropyl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanol is sourced from PubChem (CID 138515781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).