3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile

C12H13N3OS — CID 106524476

IUPAC3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCC(CC#N)Cc1nc(Cc2cccs2)no1
InChIInChI=1S/C12H13N3OS/c1-9(4-5-13)7-12-14-11(15-16-12)8-10-3-2-6-17-10/h2-3,6,9H,4,7-8H2,1H3
InChIKeyVBKPSQJHNZTFEJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.81
Rot. Bonds5

About 3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile

3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106524476) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106524476
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCC(CC#N)Cc1nc(Cc2cccs2)no1
InChIInChI=1S/C12H13N3OS/c1-9(4-5-13)7-12-14-11(15-16-12)8-10-3-2-6-17-10/h2-3,6,9H,4,7-8H2,1H3
InChIKeyVBKPSQJHNZTFEJ-UHFFFAOYSA-N
XLogP2.81
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352397
1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 55221760
1-methoxy-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63345709
3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344735
3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525746
(1R)-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 94458021
3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525367
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106525506
[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660341
3-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079627
3-methyl-4-(3-thieno[3,2-b]pyridin-6-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106526020

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106524476) is 3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile is CC(CC#N)Cc1nc(Cc2cccs2)no1.
What is the InChIKey of 3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is VBKPSQJHNZTFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-9(4-5-13)7-12-14-11(15-16-12)8-10-3-2-6-17-10/h2-3,6,9H,4,7-8H2,1H3.
What are the key properties of 3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 247.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106524476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).