2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one

C18H16FN5O — CID 11772069

IUPAC2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
SMILESCCN1Cc2cc(-c3nnn(-c4cccnc4F)c3C)ccc2C1=O
InChIInChI=1S/C18H16FN5O/c1-3-23-10-13-9-12(6-7-14(13)18(23)25)16-11(2)24(22-21-16)15-5-4-8-20-17(15)19/h4-9H,3,10H2,1-2H3
InChIKeyVDSWNDJVCZWANS-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.75
Rot. Bonds3

About 2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one

2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one (PubChem CID 11772069) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
PubChem CID11772069
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
SMILESCCN1Cc2cc(-c3nnn(-c4cccnc4F)c3C)ccc2C1=O
InChIInChI=1S/C18H16FN5O/c1-3-23-10-13-9-12(6-7-14(13)18(23)25)16-11(2)24(22-21-16)15-5-4-8-20-17(15)19/h4-9H,3,10H2,1-2H3
InChIKeyVDSWNDJVCZWANS-UHFFFAOYSA-N
XLogP2.75
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one (CID 11772069) is 2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one is CCN1Cc2cc(-c3nnn(-c4cccnc4F)c3C)ccc2C1=O.
What is the InChIKey of 2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The InChIKey is VDSWNDJVCZWANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-3-23-10-13-9-12(6-7-14(13)18(23)25)16-11(2)24(22-21-16)15-5-4-8-20-17(15)19/h4-9H,3,10H2,1-2H3.
What are the key properties of 2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one has a molecular weight of 337.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 11772069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).