5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one

C19H14FN5O — CID 95807081

IUPAC5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cccnc2)nc(-c2cccc(F)c2)n1-c1ccncc1
InChIInChI=1S/C19H14FN5O/c20-16-5-1-4-15(11-16)18-23-24(13-14-3-2-8-22-12-14)19(26)25(18)17-6-9-21-10-7-17/h1-12H,13H2
InChIKeyWSYHZNQEALEKJB-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.68
Rot. Bonds4

About 5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one

5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 95807081) has the molecular formula C19H14FN5O and a molecular weight of 347.35 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one
PubChem CID95807081
Molecular FormulaC19H14FN5O
Molecular Weight347.35 g/mol
Exact Mass347.12
IUPAC Name5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cccnc2)nc(-c2cccc(F)c2)n1-c1ccncc1
InChIInChI=1S/C19H14FN5O/c20-16-5-1-4-15(11-16)18-23-24(13-14-3-2-8-22-12-14)19(26)25(18)17-6-9-21-10-7-17/h1-12H,13H2
InChIKeyWSYHZNQEALEKJB-UHFFFAOYSA-N
XLogP2.68
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one (CID 95807081) is 5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one is O=c1n(Cc2cccnc2)nc(-c2cccc(F)c2)n1-c1ccncc1.
What is the InChIKey of 5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is WSYHZNQEALEKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O/c20-16-5-1-4-15(11-16)18-23-24(13-14-3-2-8-22-12-14)19(26)25(18)17-6-9-21-10-7-17/h1-12H,13H2.
What are the key properties of 5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one?
5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 347.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-pyridin-4-yl-2-(pyridin-3-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 95807081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).