3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile

C16H11N3O — CID 103827436

IUPAC3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile
SMILESCc1cc(C#N)ccc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C16H11N3O/c1-11-9-12(10-17)7-8-14(11)16-18-15(19-20-16)13-5-3-2-4-6-13/h2-9H,1H3
InChIKeyDVRDVKVTOYDJOW-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.58
Rot. Bonds2

About 3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile

3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile (PubChem CID 103827436) has the molecular formula C16H11N3O and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile
PubChem CID103827436
Molecular FormulaC16H11N3O
Molecular Weight261.28 g/mol
Exact Mass261.09
IUPAC Name3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile
SMILESCc1cc(C#N)ccc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C16H11N3O/c1-11-9-12(10-17)7-8-14(11)16-18-15(19-20-16)13-5-3-2-4-6-13/h2-9H,1H3
InChIKeyDVRDVKVTOYDJOW-UHFFFAOYSA-N
XLogP3.58
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile
CID 103827449
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 103827462
3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106525960
4-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 106526186
3-methyl-4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526519
4-methyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 59047177
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-3-carbonitrile
CID 137015001
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 103827457
3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677013
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204
5-(2-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867102
3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 172890266

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile?
The IUPAC name of 3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile (CID 103827436) is 3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile?
The canonical SMILES for 3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile is Cc1cc(C#N)ccc1-c1nc(-c2ccccc2)no1.
What is the InChIKey of 3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile?
The InChIKey is DVRDVKVTOYDJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O/c1-11-9-12(10-17)7-8-14(11)16-18-15(19-20-16)13-5-3-2-4-6-13/h2-9H,1H3.
What are the key properties of 3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile?
3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile has a molecular weight of 261.28 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile is sourced from PubChem (CID 103827436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).