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

C20H18FN5O — CID 71002960

IUPAC6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1[nH]nc2c(NCCCc3cccnc3)cc(-c3ccc(F)cc3)cn12
InChIInChI=1S/C20H18FN5O/c21-17-7-5-15(6-8-17)16-11-18(19-24-25-20(27)26(19)13-16)23-10-2-4-14-3-1-9-22-12-14/h1,3,5-9,11-13,23H,2,4,10H2,(H,25,27)
InChIKeyNWLJFYVBECXKID-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.27
Rot. Bonds6

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

6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 71002960) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID71002960
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1[nH]nc2c(NCCCc3cccnc3)cc(-c3ccc(F)cc3)cn12
InChIInChI=1S/C20H18FN5O/c21-17-7-5-15(6-8-17)16-11-18(19-24-25-20(27)26(19)13-16)23-10-2-4-14-3-1-9-22-12-14/h1,3,5-9,11-13,23H,2,4,10H2,(H,25,27)
InChIKeyNWLJFYVBECXKID-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'}

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

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Related Compounds

5-Methyl-8-pyridin-4-yl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one
CID 10333656
5-methyl-8-(pyridin-3-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865496
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-methyl-5-(4-pyridinyl)-
CID 3088268
1-cyclohexyl-3-[(E)-pyridin-4-ylmethylideneamino]urea
CID 6904803
5-amino-2-benzyl-7-(pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3(2H)-one
CID 44217845
1-(6-(4-Fluorophenyl)pyridin-3-yl)-3-(4-piperidin-1-ylbutyl)urea
CID 44240743
1-(6-(2-Fluorophenyl)pyridin-3-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 44611748
1-(4-(6-Fluoropyridin-3-yl)phenyl)-3-(4-(piperidin-1-yl)butyl)urea
CID 46831059
5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69454072
5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69458563
2-(7-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-(5-fluoro-6-methyl-3-pyridinyl)ethyl]acetamide
CID 147634500
2-[3-(2,2-Difluoro-2-phenyl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(3-fluoro-pyridin-2-ylmethyl)-acetamide
CID 11026399

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 71002960) is 6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1[nH]nc2c(NCCCc3cccnc3)cc(-c3ccc(F)cc3)cn12.
What is the InChIKey of 6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is NWLJFYVBECXKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O/c21-17-7-5-15(6-8-17)16-11-18(19-24-25-20(27)26(19)13-16)23-10-2-4-14-3-1-9-22-12-14/h1,3,5-9,11-13,23H,2,4,10H2,(H,25,27).
What are the key properties of 6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
6-(4-fluorophenyl)-8-(3-pyridin-3-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-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 71002960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).