5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole

C18H15ClN8O — CID 25030920

IUPAC5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole
SMILESClc1cccc(-c2nc(CN3CCCn4c(-c5cncnc5)nnc43)no2)c1
InChIInChI=1S/C18H15ClN8O/c19-14-4-1-3-12(7-14)17-22-15(25-28-17)10-26-5-2-6-27-16(23-24-18(26)27)13-8-20-11-21-9-13/h1,3-4,7-9,11H,2,5-6,10H2
InChIKeyRDESXXSARSOIFU-UHFFFAOYSA-N
MW394.83 g/mol
LogP2.85
Rot. Bonds4

About 5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole

5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole (PubChem CID 25030920) has the molecular formula C18H15ClN8O and a molecular weight of 394.83 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole
PubChem CID25030920
Molecular FormulaC18H15ClN8O
Molecular Weight394.83 g/mol
Exact Mass394.11
IUPAC Name5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole
SMILESClc1cccc(-c2nc(CN3CCCn4c(-c5cncnc5)nnc43)no2)c1
InChIInChI=1S/C18H15ClN8O/c19-14-4-1-3-12(7-14)17-22-15(25-28-17)10-26-5-2-6-27-16(23-24-18(26)27)13-8-20-11-21-9-13/h1,3-4,7-9,11H,2,5-6,10H2
InChIKeyRDESXXSARSOIFU-UHFFFAOYSA-N
XLogP2.85
TPSA98.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-Chloro-4-fluoro-N-{[7-(3-methyl-1,2,4-oxadiazol-5-YL)-[1,2,4]triazolo[4,3-A]pyridin-3-YL]methyl}benzamide
CID 91893185
(-)-4-(5-{(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy}-4-methyl-4H-1,2,4-triazol-3-yl)pyridine
CID 11603367
3-Chloro-N-{[7-(3-cyclopropyl-1,2,4-oxadiazol-5-YL)-[1,2,4]triazolo[4,3-A]pyridin-3-YL]methyl}benzamide
CID 91893325
5-[5-(2-Chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-YL]-2-(1H-pyrazol-1-YL)pyridine
CID 53171730
5-(2-Chloro-4-fluorophenyl)-3-{[1,2,4]triazolo[4,3-A]pyridin-6-YL}-1,2,4-oxadiazole
CID 53173211
5-[(3-Chlorophenyl)methyl]-3-{[1,2,4]triazolo[4,3-A]pyridin-6-YL}-1,2,4-oxadiazole
CID 53173226
5-[(3-Chlorophenyl)methyl]-3-{3-methyl-[1,2,4]triazolo[4,3-A]pyridin-6-YL}-1,2,4-oxadiazole
CID 53173278
5-(5-Chloro-2-fluorophenyl)-3-{3-ethyl-[1,2,4]triazolo[4,3-A]pyridin-6-YL}-1,2,4-oxadiazole
CID 53173319
5-Chloro-2-fluoro-N-{[7-(3-methyl-1,2,4-oxadiazol-5-YL)-[1,2,4]triazolo[4,3-A]pyridin-3-YL]methyl}benzamide
CID 91893184
5-Chloro-N-{[7-(3-ethyl-1,2,4-oxadiazol-5-YL)-[1,2,4]triazolo[4,3-A]pyridin-3-YL]methyl}-2-fluorobenzamide
CID 91893225
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
3-Chloro-N-{[7-(3-propyl-1,2,4-oxadiazol-5-YL)-[1,2,4]triazolo[4,3-A]pyridin-3-YL]methyl}benzamide
CID 91893280

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole (CID 25030920) is 5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole is Clc1cccc(-c2nc(CN3CCCn4c(-c5cncnc5)nnc43)no2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is RDESXXSARSOIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN8O/c19-14-4-1-3-12(7-14)17-22-15(25-28-17)10-26-5-2-6-27-16(23-24-18(26)27)13-8-20-11-21-9-13/h1,3-4,7-9,11H,2,5-6,10H2.
What are the key properties of 5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole?
5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 394.83 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25030920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).