2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C14H13FN4OS — CID 43303990

IUPAC2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNc1cc(F)ccc1SCCn1nc2ccccn2c1=O
InChIInChI=1S/C14H13FN4OS/c15-10-4-5-12(11(16)9-10)21-8-7-19-14(20)18-6-2-1-3-13(18)17-19/h1-6,9H,7-8,16H2
InChIKeyBPQPREUKYIRJTD-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.01
Rot. Bonds4

About 2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 43303990) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID43303990
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNc1cc(F)ccc1SCCn1nc2ccccn2c1=O
InChIInChI=1S/C14H13FN4OS/c15-10-4-5-12(11(16)9-10)21-8-7-19-14(20)18-6-2-1-3-13(18)17-19/h1-6,9H,7-8,16H2
InChIKeyBPQPREUKYIRJTD-UHFFFAOYSA-N
XLogP2.01
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 43303990) is 2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Nc1cc(F)ccc1SCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is BPQPREUKYIRJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c15-10-4-5-12(11(16)9-10)21-8-7-19-14(20)18-6-2-1-3-13(18)17-19/h1-6,9H,7-8,16H2.
What are the key properties of 2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 304.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-4-fluorophenyl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 43303990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).