5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile

C12H8N4OS — CID 136955805

IUPAC5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESCc1cscc1-c1noc(-c2ccc(C#N)[nH]2)n1
InChIInChI=1S/C12H8N4OS/c1-7-5-18-6-9(7)11-15-12(17-16-11)10-3-2-8(4-13)14-10/h2-3,5-6,14H,1H3
InChIKeyQNAYMDJKEADVSO-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.97
Rot. Bonds2

About 5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile

5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 136955805) has the molecular formula C12H8N4OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID136955805
Molecular FormulaC12H8N4OS
Molecular Weight256.29 g/mol
Exact Mass256.04
IUPAC Name5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESCc1cscc1-c1noc(-c2ccc(C#N)[nH]2)n1
InChIInChI=1S/C12H8N4OS/c1-7-5-18-6-9(7)11-15-12(17-16-11)10-3-2-8(4-13)14-10/h2-3,5-6,14H,1H3
InChIKeyQNAYMDJKEADVSO-UHFFFAOYSA-N
XLogP2.97
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683214
5-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136700976
5-(3-amino-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136770759
5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136683202
5-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136770934
5-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136700949
5-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770692
5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683189
5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770746
5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136905952
5-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683234
5-(5-cyano-1H-pyrrol-2-yl)-1,2,4-oxadiazole-3-carboxamide
CID 136771154

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (CID 136955805) is 5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is Cc1cscc1-c1noc(-c2ccc(C#N)[nH]2)n1.
What is the InChIKey of 5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is QNAYMDJKEADVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4OS/c1-7-5-18-6-9(7)11-15-12(17-16-11)10-3-2-8(4-13)14-10/h2-3,5-6,14H,1H3.
What are the key properties of 5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 256.29 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136955805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).