7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one

C18H13FN4O2 — CID 11198463

IUPAC7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one
SMILESCc1coc2cc(-c3nnn(-c4ccc(F)nc4)c3C)ccc2c1=O
InChIInChI=1S/C18H13FN4O2/c1-10-9-25-15-7-12(3-5-14(15)18(10)24)17-11(2)23(22-21-17)13-4-6-16(19)20-8-13/h3-9H,1-2H3
InChIKeyABIYPNSWOJCMGD-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.19
Rot. Bonds2

About 7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one

7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one (PubChem CID 11198463) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one.

Molecular Properties

Compound Name7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one
PubChem CID11198463
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one
SMILESCc1coc2cc(-c3nnn(-c4ccc(F)nc4)c3C)ccc2c1=O
InChIInChI=1S/C18H13FN4O2/c1-10-9-25-15-7-12(3-5-14(15)18(10)24)17-11(2)23(22-21-17)13-4-6-16(19)20-8-13/h3-9H,1-2H3
InChIKeyABIYPNSWOJCMGD-UHFFFAOYSA-N
XLogP3.19
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.19
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-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one?
The IUPAC name of 7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one (CID 11198463) is 7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one.
What is the SMILES notation for 7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one?
The canonical SMILES for 7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one is Cc1coc2cc(-c3nnn(-c4ccc(F)nc4)c3C)ccc2c1=O.
What is the InChIKey of 7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one?
The InChIKey is ABIYPNSWOJCMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c1-10-9-25-15-7-12(3-5-14(15)18(10)24)17-11(2)23(22-21-17)13-4-6-16(19)20-8-13/h3-9H,1-2H3.
What are the key properties of 7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one?
7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one has a molecular weight of 336.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3-methylchromen-4-one is sourced from PubChem (CID 11198463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).