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

C17H13FN4O — CID 137412397

IUPAC(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1nc2n(n1)C(c1ccccc1)CC2F
InChIInChI=1S/C17H13FN4O/c18-12-10-14(11-6-2-1-3-7-11)22-17(12)20-16(21-22)15(23)13-8-4-5-9-19-13/h1-9,12,14H,10H2
InChIKeyVJSXMHLQRIBMSL-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.91
Rot. Bonds3

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

(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone (PubChem CID 137412397) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone.

Molecular Properties

Compound Name(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone
PubChem CID137412397
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1nc2n(n1)C(c1ccccc1)CC2F
InChIInChI=1S/C17H13FN4O/c18-12-10-14(11-6-2-1-3-7-11)22-17(12)20-16(21-22)15(23)13-8-4-5-9-19-13/h1-9,12,14H,10H2
InChIKeyVJSXMHLQRIBMSL-UHFFFAOYSA-N
XLogP2.91
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone?
The IUPAC name of (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone (CID 137412397) is (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone.
What is the SMILES notation for (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone?
The canonical SMILES for (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone is O=C(c1ccccn1)c1nc2n(n1)C(c1ccccc1)CC2F.
What is the InChIKey of (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone?
The InChIKey is VJSXMHLQRIBMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c18-12-10-14(11-6-2-1-3-7-11)22-17(12)20-16(21-22)15(23)13-8-4-5-9-19-13/h1-9,12,14H,10H2.
What are the key properties of (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone?
(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone has a molecular weight of 308.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-pyridin-2-ylmethanone is sourced from PubChem (CID 137412397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).