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

C11H12N4OS — CID 136955791

IUPAC5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
SMILESCC(C)SCc1noc(-c2cc(C#N)c[nH]2)n1
InChIInChI=1S/C11H12N4OS/c1-7(2)17-6-10-14-11(16-15-10)9-3-8(4-12)5-13-9/h3,5,7,13H,6H2,1-2H3
InChIKeyKXBZGEWJCOJNMA-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.58
Rot. Bonds4

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

5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (PubChem CID 136955791) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
PubChem CID136955791
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
SMILESCC(C)SCc1noc(-c2cc(C#N)c[nH]2)n1
InChIInChI=1S/C11H12N4OS/c1-7(2)17-6-10-14-11(16-15-10)9-3-8(4-12)5-13-9/h3,5,7,13H,6H2,1-2H3
InChIKeyKXBZGEWJCOJNMA-UHFFFAOYSA-N
XLogP2.58
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136908028
5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136908918
5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136701122
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-3-carbonitrile
CID 137015001
5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770720
5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 137015006
5-[3-(1-methoxy-3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136771040
3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050837
5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770765
2-methyl-6-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65134258
5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683214
3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 55101582

Frequently Asked Questions

What is the IUPAC name of 5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (CID 136955791) is 5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is CC(C)SCc1noc(-c2cc(C#N)c[nH]2)n1.
What is the InChIKey of 5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The InChIKey is KXBZGEWJCOJNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-7(2)17-6-10-14-11(16-15-10)9-3-8(4-12)5-13-9/h3,5,7,13H,6H2,1-2H3.
What are the key properties of 5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile has a molecular weight of 248.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 136955791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).