5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile

C14H8BrN3OS — CID 104677138

IUPAC5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
SMILESCc1ccc(-c2noc(-c3ccc(C#N)s3)n2)c(Br)c1
InChIInChI=1S/C14H8BrN3OS/c1-8-2-4-10(11(15)6-8)13-17-14(19-18-13)12-5-3-9(7-16)20-12/h2-6H,1H3
InChIKeyLUSLKUBPIVBLJC-UHFFFAOYSA-N
MW346.21 g/mol
LogP4.41
Rot. Bonds2

About 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile

5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile (PubChem CID 104677138) has the molecular formula C14H8BrN3OS and a molecular weight of 346.21 g/mol. Its IUPAC name is 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
PubChem CID104677138
Molecular FormulaC14H8BrN3OS
Molecular Weight346.21 g/mol
Exact Mass344.96
IUPAC Name5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
SMILESCc1ccc(-c2noc(-c3ccc(C#N)s3)n2)c(Br)c1
InChIInChI=1S/C14H8BrN3OS/c1-8-2-4-10(11(15)6-8)13-17-14(19-18-13)12-5-3-9(7-16)20-12/h2-6H,1H3
InChIKeyLUSLKUBPIVBLJC-UHFFFAOYSA-N
XLogP4.41
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 104676908
5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiophene-2-carbonitrile
CID 103734590
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136701088
5-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 106527814
5-[3-(3,4-dihydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 136889611
5-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 106525170
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 107915252
3-(2-bromo-4-methylphenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 107915493
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-amine
CID 136827856
5-[3-(3-fluoro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile
CID 136871100
5-(3-butyl-1,2,4-oxadiazol-5-yl)thiophene-2-carbonitrile
CID 103734562
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107916182

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile (CID 104677138) is 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile is Cc1ccc(-c2noc(-c3ccc(C#N)s3)n2)c(Br)c1.
What is the InChIKey of 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile?
The InChIKey is LUSLKUBPIVBLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3OS/c1-8-2-4-10(11(15)6-8)13-17-14(19-18-13)12-5-3-9(7-16)20-12/h2-6H,1H3.
What are the key properties of 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile?
5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile has a molecular weight of 346.21 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 104677138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).