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

C12H12N4OS — CID 136964416

IUPAC5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2nc(C3CCCCS3)no2)[nH]1
InChIInChI=1S/C12H12N4OS/c13-7-8-4-5-9(14-8)12-15-11(16-17-12)10-3-1-2-6-18-10/h4-5,10,14H,1-3,6H2
InChIKeyGDXBSVVAOQJSBC-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.89
Rot. Bonds2

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

5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 136964416) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID136964416
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2nc(C3CCCCS3)no2)[nH]1
InChIInChI=1S/C12H12N4OS/c13-7-8-4-5-9(14-8)12-15-11(16-17-12)10-3-1-2-6-18-10/h4-5,10,14H,1-3,6H2
InChIKeyGDXBSVVAOQJSBC-UHFFFAOYSA-N
XLogP2.89
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136683202
5-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770746
6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]naphthalene-2-carbonitrile
CID 167827506
6-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile
CID 106526066
5-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770740
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 113447855
4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80619993
2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80619996
2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80620097
5-(3-amino-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136770759
5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80620090
4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621095

Frequently Asked Questions

What is the IUPAC name of 5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (CID 136964416) is 5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is N#Cc1ccc(-c2nc(C3CCCCS3)no2)[nH]1.
What is the InChIKey of 5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is GDXBSVVAOQJSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c13-7-8-4-5-9(14-8)12-15-11(16-17-12)10-3-1-2-6-18-10/h4-5,10,14H,1-3,6H2.
What are the key properties of 5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 260.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136964416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).