3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one

C19H13ClFN3OS — CID 161020194

IUPAC3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one
SMILESO=C(CCc1c(F)cccc1Cl)c1csc(-c2nnc3ccccn23)c1
InChIInChI=1S/C19H13ClFN3OS/c20-14-4-3-5-15(21)13(14)7-8-16(25)12-10-17(26-11-12)19-23-22-18-6-1-2-9-24(18)19/h1-6,9-11H,7-8H2
InChIKeyTYGMNXUNIVCTCX-UHFFFAOYSA-N
MW385.85 g/mol
LogP5.07
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one

3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one (PubChem CID 161020194) has the molecular formula C19H13ClFN3OS and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one
PubChem CID161020194
Molecular FormulaC19H13ClFN3OS
Molecular Weight385.85 g/mol
Exact Mass385.05
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one
SMILESO=C(CCc1c(F)cccc1Cl)c1csc(-c2nnc3ccccn23)c1
InChIInChI=1S/C19H13ClFN3OS/c20-14-4-3-5-15(21)13(14)7-8-16(25)12-10-17(26-11-12)19-23-22-18-6-1-2-9-24(18)19/h1-6,9-11H,7-8H2
InChIKeyTYGMNXUNIVCTCX-UHFFFAOYSA-N
XLogP5.07
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.85
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one (CID 161020194) is 3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one is O=C(CCc1c(F)cccc1Cl)c1csc(-c2nnc3ccccn23)c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one?
The InChIKey is TYGMNXUNIVCTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3OS/c20-14-4-3-5-15(21)13(14)7-8-16(25)12-10-17(26-11-12)19-23-22-18-6-1-2-9-24(18)19/h1-6,9-11H,7-8H2.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one?
3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one has a molecular weight of 385.85 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one is sourced from PubChem (CID 161020194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).