6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

C20H18FN5O — CID 71002963

IUPAC6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1[nH]nc2c(NCCCc3ccncc3)cc(-c3ccc(F)cc3)cn12
InChIInChI=1S/C20H18FN5O/c21-17-5-3-15(4-6-17)16-12-18(19-24-25-20(27)26(19)13-16)23-9-1-2-14-7-10-22-11-8-14/h3-8,10-13,23H,1-2,9H2,(H,25,27)
InChIKeyCOSADXQUIMNQCO-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.27
Rot. Bonds6

About 6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 71002963) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID71002963
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1[nH]nc2c(NCCCc3ccncc3)cc(-c3ccc(F)cc3)cn12
InChIInChI=1S/C20H18FN5O/c21-17-5-3-15(4-6-17)16-12-18(19-24-25-20(27)26(19)13-16)23-9-1-2-14-7-10-22-11-8-14/h3-8,10-13,23H,1-2,9H2,(H,25,27)
InChIKeyCOSADXQUIMNQCO-UHFFFAOYSA-N
XLogP3.27
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 71002963) is 6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1[nH]nc2c(NCCCc3ccncc3)cc(-c3ccc(F)cc3)cn12.
What is the InChIKey of 6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is COSADXQUIMNQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O/c21-17-5-3-15(4-6-17)16-12-18(19-24-25-20(27)26(19)13-16)23-9-1-2-14-7-10-22-11-8-14/h3-8,10-13,23H,1-2,9H2,(H,25,27).
What are the key properties of 6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 363.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 71002963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).