7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one

C17H11FN4O2 — CID 11267229

IUPAC7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one
SMILESCc1c(-c2ccc3c(=O)ccoc3c2)nnn1-c1cccnc1F
InChIInChI=1S/C17H11FN4O2/c1-10-16(20-21-22(10)13-3-2-7-19-17(13)18)11-4-5-12-14(23)6-8-24-15(12)9-11/h2-9H,1H3
InChIKeyOLVPVZKGHLIWCC-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.88
Rot. Bonds2

About 7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one

7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one (PubChem CID 11267229) has the molecular formula C17H11FN4O2 and a molecular weight of 322.30 g/mol. Its IUPAC name is 7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one.

Molecular Properties

Compound Name7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one
PubChem CID11267229
Molecular FormulaC17H11FN4O2
Molecular Weight322.30 g/mol
Exact Mass322.09
IUPAC Name7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one
SMILESCc1c(-c2ccc3c(=O)ccoc3c2)nnn1-c1cccnc1F
InChIInChI=1S/C17H11FN4O2/c1-10-16(20-21-22(10)13-3-2-7-19-17(13)18)11-4-5-12-14(23)6-8-24-15(12)9-11/h2-9H,1H3
InChIKeyOLVPVZKGHLIWCC-UHFFFAOYSA-N
XLogP2.88
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one?
The IUPAC name of 7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one (CID 11267229) is 7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one.
What is the SMILES notation for 7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one?
The canonical SMILES for 7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one is Cc1c(-c2ccc3c(=O)ccoc3c2)nnn1-c1cccnc1F.
What is the InChIKey of 7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one?
The InChIKey is OLVPVZKGHLIWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O2/c1-10-16(20-21-22(10)13-3-2-7-19-17(13)18)11-4-5-12-14(23)6-8-24-15(12)9-11/h2-9H,1H3.
What are the key properties of 7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one?
7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one has a molecular weight of 322.30 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]chromen-4-one is sourced from PubChem (CID 11267229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).