2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole

C23H18FN5O2 — CID 68663267

IUPAC2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(-n2nnc3ccc(-c4nnc(CCc5cccc(F)c5)o4)cc32)cc1
InChIInChI=1S/C23H18FN5O2/c1-30-19-9-7-18(8-10-19)29-21-14-16(6-11-20(21)25-28-29)23-27-26-22(31-23)12-5-15-3-2-4-17(24)13-15/h2-4,6-11,13-14H,5,12H2,1H3
InChIKeyNCBIYIODSVLLHT-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.40
Rot. Bonds6

About 2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole

2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole (PubChem CID 68663267) has the molecular formula C23H18FN5O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole
PubChem CID68663267
Molecular FormulaC23H18FN5O2
Molecular Weight415.43 g/mol
Exact Mass415.14
IUPAC Name2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(-n2nnc3ccc(-c4nnc(CCc5cccc(F)c5)o4)cc32)cc1
InChIInChI=1S/C23H18FN5O2/c1-30-19-9-7-18(8-10-19)29-21-14-16(6-11-20(21)25-28-29)23-27-26-22(31-23)12-5-15-3-2-4-17(24)13-15/h2-4,6-11,13-14H,5,12H2,1H3
InChIKeyNCBIYIODSVLLHT-UHFFFAOYSA-N
XLogP4.40
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole (CID 68663267) is 2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole is COc1ccc(-n2nnc3ccc(-c4nnc(CCc5cccc(F)c5)o4)cc32)cc1.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is NCBIYIODSVLLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2/c1-30-19-9-7-18(8-10-19)29-21-14-16(6-11-20(21)25-28-29)23-27-26-22(31-23)12-5-15-3-2-4-17(24)13-15/h2-4,6-11,13-14H,5,12H2,1H3.
What are the key properties of 2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole?
2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 415.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethyl]-5-[3-(4-methoxyphenyl)benzotriazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 68663267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).