3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C13H8N4OS — CID 106525960

IUPAC3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1nc(-c2cscn2)no1
InChIInChI=1S/C13H8N4OS/c1-8-4-9(5-14)2-3-10(8)13-16-12(17-18-13)11-6-19-7-15-11/h2-4,6-7H,1H3
InChIKeyRTBKPIWLTFEHRT-UHFFFAOYSA-N
MW268.30 g/mol
LogP3.04
Rot. Bonds2

About 3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 106525960) has the molecular formula C13H8N4OS and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID106525960
Molecular FormulaC13H8N4OS
Molecular Weight268.30 g/mol
Exact Mass268.04
IUPAC Name3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1nc(-c2cscn2)no1
InChIInChI=1S/C13H8N4OS/c1-8-4-9(5-14)2-3-10(8)13-16-12(17-18-13)11-6-19-7-15-11/h2-4,6-7H,1H3
InChIKeyRTBKPIWLTFEHRT-UHFFFAOYSA-N
XLogP3.04
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 103827462
4-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 106526186
3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 103827436
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile
CID 103827449
4-methyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 59047177
3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677013
3-methyl-4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526519
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 103827457
2-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813506
3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104693249
4-(4-bromothiophen-3-yl)-3-methylbenzonitrile
CID 67254694
4-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 106524958

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 106525960) is 3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is Cc1cc(C#N)ccc1-c1nc(-c2cscn2)no1.
What is the InChIKey of 3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is RTBKPIWLTFEHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4OS/c1-8-4-9(5-14)2-3-10(8)13-16-12(17-18-13)11-6-19-7-15-11/h2-4,6-7H,1H3.
What are the key properties of 3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 268.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 106525960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).