3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole

C16H10ClF2N7O — CID 165177371

IUPAC3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole
SMILESCC(c1noc(-c2cc(F)cc(F)c2)n1)c1ncnn1-c1ncc(Cl)cn1
InChIInChI=1S/C16H10ClF2N7O/c1-8(14-22-7-23-26(14)16-20-5-10(17)6-21-16)13-24-15(27-25-13)9-2-11(18)4-12(19)3-9/h2-8H,1H3
InChIKeyLGCSXTMAIAGQCK-UHFFFAOYSA-N
MW389.75 g/mol
LogP3.19
Rot. Bonds4

About 3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole

3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole (PubChem CID 165177371) has the molecular formula C16H10ClF2N7O and a molecular weight of 389.75 g/mol. Its IUPAC name is 3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole
PubChem CID165177371
Molecular FormulaC16H10ClF2N7O
Molecular Weight389.75 g/mol
Exact Mass389.06
IUPAC Name3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole
SMILESCC(c1noc(-c2cc(F)cc(F)c2)n1)c1ncnn1-c1ncc(Cl)cn1
InChIInChI=1S/C16H10ClF2N7O/c1-8(14-22-7-23-26(14)16-20-5-10(17)6-21-16)13-24-15(27-25-13)9-2-11(18)4-12(19)3-9/h2-8H,1H3
InChIKeyLGCSXTMAIAGQCK-UHFFFAOYSA-N
XLogP3.19
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660777
5-(3-bromo-5-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095623
2-[5-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 55101961
3-(1-chloroethyl)-5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazole
CID 107989150
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3,5-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanethiol
CID 87258041
5-(3-bromo-4-fluorophenyl)-3-propan-2-yl-1,2,4-oxadiazole
CID 82489563
5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-amine
CID 63692420
2-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 82880062
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61325023
[(1S)-1-[2-(5-chloropyrimidin-2-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azanium chloride
CID 177145740
[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-[5-(3-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanethiol
CID 87258084
1-[5-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-morpholin-4-ylethanamine
CID 104786455

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole (CID 165177371) is 3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole is CC(c1noc(-c2cc(F)cc(F)c2)n1)c1ncnn1-c1ncc(Cl)cn1.
What is the InChIKey of 3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole?
The InChIKey is LGCSXTMAIAGQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N7O/c1-8(14-22-7-23-26(14)16-20-5-10(17)6-21-16)13-24-15(27-25-13)9-2-11(18)4-12(19)3-9/h2-8H,1H3.
What are the key properties of 3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole?
3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole has a molecular weight of 389.75 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(5-chloropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(3,5-difluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 165177371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).