3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide

C18H14ClFN6O2 — CID 91893226

IUPAC3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide
SMILESCCc1noc(-c2ccn3c(CNC(=O)c4ccc(F)c(Cl)c4)nnc3c2)n1
InChIInChI=1S/C18H14ClFN6O2/c1-2-14-22-18(28-25-14)11-5-6-26-15(8-11)23-24-16(26)9-21-17(27)10-3-4-13(20)12(19)7-10/h3-8H,2,9H2,1H3,(H,21,27)
InChIKeyWKUJWJZWMVOJTF-UHFFFAOYSA-N
MW400.80 g/mol
LogP3.06
Rot. Bonds5

About 3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide

3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide (PubChem CID 91893226) has the molecular formula C18H14ClFN6O2 and a molecular weight of 400.80 g/mol. Its IUPAC name is 3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide
PubChem CID91893226
Molecular FormulaC18H14ClFN6O2
Molecular Weight400.80 g/mol
Exact Mass400.09
IUPAC Name3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide
SMILESCCc1noc(-c2ccn3c(CNC(=O)c4ccc(F)c(Cl)c4)nnc3c2)n1
InChIInChI=1S/C18H14ClFN6O2/c1-2-14-22-18(28-25-14)11-5-6-26-15(8-11)23-24-16(26)9-21-17(27)10-3-4-13(20)12(19)7-10/h3-8H,2,9H2,1H3,(H,21,27)
InChIKeyWKUJWJZWMVOJTF-UHFFFAOYSA-N
XLogP3.06
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide?
The IUPAC name of 3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide (CID 91893226) is 3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide is CCc1noc(-c2ccn3c(CNC(=O)c4ccc(F)c(Cl)c4)nnc3c2)n1.
What is the InChIKey of 3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide?
The InChIKey is WKUJWJZWMVOJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O2/c1-2-14-22-18(28-25-14)11-5-6-26-15(8-11)23-24-16(26)9-21-17(27)10-3-4-13(20)12(19)7-10/h3-8H,2,9H2,1H3,(H,21,27).
What are the key properties of 3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide?
3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide has a molecular weight of 400.80 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[7-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 91893226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).