1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one

C20H14ClFN4O2S — CID 153255917

IUPAC1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one
SMILESO=C(CCc1cn(-c2ccc(-n3cccc(F)c3=O)cc2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C20H14ClFN4O2S/c21-19-10-9-18(29-19)17(27)8-3-13-12-26(24-23-13)15-6-4-14(5-7-15)25-11-1-2-16(22)20(25)28/h1-2,4-7,9-12H,3,8H2
InChIKeyWUGKLPAZGRGIJX-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.09
Rot. Bonds6

About 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one

1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one (PubChem CID 153255917) has the molecular formula C20H14ClFN4O2S and a molecular weight of 428.88 g/mol. Its IUPAC name is 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one.

Molecular Properties

Compound Name1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one
PubChem CID153255917
Molecular FormulaC20H14ClFN4O2S
Molecular Weight428.88 g/mol
Exact Mass428.05
IUPAC Name1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one
SMILESO=C(CCc1cn(-c2ccc(-n3cccc(F)c3=O)cc2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C20H14ClFN4O2S/c21-19-10-9-18(29-19)17(27)8-3-13-12-26(24-23-13)15-6-4-14(5-7-15)25-11-1-2-16(22)20(25)28/h1-2,4-7,9-12H,3,8H2
InChIKeyWUGKLPAZGRGIJX-UHFFFAOYSA-N
XLogP4.09
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one?
The IUPAC name of 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one (CID 153255917) is 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one.
What is the SMILES notation for 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one?
The canonical SMILES for 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one is O=C(CCc1cn(-c2ccc(-n3cccc(F)c3=O)cc2)nn1)c1ccc(Cl)s1.
What is the InChIKey of 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one?
The InChIKey is WUGKLPAZGRGIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O2S/c21-19-10-9-18(29-19)17(27)8-3-13-12-26(24-23-13)15-6-4-14(5-7-15)25-11-1-2-16(22)20(25)28/h1-2,4-7,9-12H,3,8H2.
What are the key properties of 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one?
1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one has a molecular weight of 428.88 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]phenyl]-3-fluoropyridin-2-one is sourced from PubChem (CID 153255917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).