4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile

C17H11FN6O — CID 53172634

IUPAC4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile
SMILESCCn1nnc2ccc(-c3noc(-c4ccc(C#N)cc4F)n3)cc21
InChIInChI=1S/C17H11FN6O/c1-2-24-15-8-11(4-6-14(15)21-23-24)16-20-17(25-22-16)12-5-3-10(9-19)7-13(12)18/h3-8H,2H2,1H3
InChIKeyGKKWEHVKCGTRCG-UHFFFAOYSA-N
MW334.31 g/mol
LogP3.18
Rot. Bonds3

About 4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile

4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile (PubChem CID 53172634) has the molecular formula C17H11FN6O and a molecular weight of 334.31 g/mol. Its IUPAC name is 4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile
PubChem CID53172634
Molecular FormulaC17H11FN6O
Molecular Weight334.31 g/mol
Exact Mass334.10
IUPAC Name4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile
SMILESCCn1nnc2ccc(-c3noc(-c4ccc(C#N)cc4F)n3)cc21
InChIInChI=1S/C17H11FN6O/c1-2-24-15-8-11(4-6-14(15)21-23-24)16-20-17(25-22-16)12-5-3-10(9-19)7-13(12)18/h3-8H,2H2,1H3
InChIKeyGKKWEHVKCGTRCG-UHFFFAOYSA-N
XLogP3.18
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 53172620
5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172625
N-[[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53172597
N-[4-[4-[5-(4-cyano-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]acetamide
CID 53103342
4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106524721
N-[1-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 53172631
3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 103827436
N-[4-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 53095225
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 107283100
3-(2-hydroxyethyl)benzotriazole-5-carbonitrile
CID 131420579
4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147114
5-(2-bromophenyl)-3-(1-propylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53095306

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile (CID 53172634) is 4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile is CCn1nnc2ccc(-c3noc(-c4ccc(C#N)cc4F)n3)cc21.
What is the InChIKey of 4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile?
The InChIKey is GKKWEHVKCGTRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN6O/c1-2-24-15-8-11(4-6-14(15)21-23-24)16-20-17(25-22-16)12-5-3-10(9-19)7-13(12)18/h3-8H,2H2,1H3.
What are the key properties of 4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile?
4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile has a molecular weight of 334.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 53172634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).