2-chloro-N-[[8-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide

C18H14ClFN6O2 — CID 91893108

IUPAC2-chloro-N-[[8-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide
SMILESCCc1noc(-c2cccn3c(CNC(=O)c4ccc(F)cc4Cl)nnc23)n1
InChIInChI=1S/C18H14ClFN6O2/c1-2-14-22-18(28-25-14)12-4-3-7-26-15(23-24-16(12)26)9-21-17(27)11-6-5-10(20)8-13(11)19/h3-8H,2,9H2,1H3,(H,21,27)
InChIKeyWUPZGWKJFXJKDW-UHFFFAOYSA-N
MW400.80 g/mol
LogP3.06
Rot. Bonds5

About 2-chloro-N-[[8-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide

2-chloro-N-[[8-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide (PubChem CID 91893108) has the molecular formula C18H14ClFN6O2 and a molecular weight of 400.80 g/mol. Its IUPAC name is 2-chloro-N-[[8-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[8-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide
PubChem CID91893108
Molecular FormulaC18H14ClFN6O2
Molecular Weight400.80 g/mol
Exact Mass400.09
IUPAC Name2-chloro-N-[[8-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide
SMILESCCc1noc(-c2cccn3c(CNC(=O)c4ccc(F)cc4Cl)nnc23)n1
InChIInChI=1S/C18H14ClFN6O2/c1-2-14-22-18(28-25-14)12-4-3-7-26-15(23-24-16(12)26)9-21-17(27)11-6-5-10(20)8-13(11)19/h3-8H,2,9H2,1H3,(H,21,27)
InChIKeyWUPZGWKJFXJKDW-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 2-chloro-N-[[8-(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 2-chloro-N-[[8-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide (CID 91893108) is 2-chloro-N-[[8-(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 2-chloro-N-[[8-(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 2-chloro-N-[[8-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide is CCc1noc(-c2cccn3c(CNC(=O)c4ccc(F)cc4Cl)nnc23)n1.
What is the InChIKey of 2-chloro-N-[[8-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide?
The InChIKey is WUPZGWKJFXJKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O2/c1-2-14-22-18(28-25-14)12-4-3-7-26-15(23-24-16(12)26)9-21-17(27)11-6-5-10(20)8-13(11)19/h3-8H,2,9H2,1H3,(H,21,27).
What are the key properties of 2-chloro-N-[[8-(3-ethyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-4-fluorobenzamide?
2-chloro-N-[[8-(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 2-chloro-N-[[8-(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 91893108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).