3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile

C13H21N3O — CID 106525835

IUPAC3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
SMILESCCCCc1noc(CC(C)(CC)CC#N)n1
InChIInChI=1S/C13H21N3O/c1-4-6-7-11-15-12(17-16-11)10-13(3,5-2)8-9-14/h4-8,10H2,1-3H3
InChIKeyINVDNMNZBKDKCL-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.28
Rot. Bonds7

About 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile

3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile (PubChem CID 106525835) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile.

Molecular Properties

Compound Name3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
PubChem CID106525835
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
SMILESCCCCc1noc(CC(C)(CC)CC#N)n1
InChIInChI=1S/C13H21N3O/c1-4-6-7-11-15-12(17-16-11)10-13(3,5-2)8-9-14/h4-8,10H2,1-3H3
InChIKeyINVDNMNZBKDKCL-UHFFFAOYSA-N
XLogP3.28
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile
CID 106524410
3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106523598
5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 106526618
3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525266
3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile
CID 106527590
3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106527319
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106523946
3-[[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 107922321
3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106524398
(3-butyl-1,2,4-oxadiazol-5-yl)methanol
CID 43558836
2-(3-butyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 79002327
3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62667403

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile?
The IUPAC name of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile (CID 106525835) is 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile.
What is the SMILES notation for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile?
The canonical SMILES for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile is CCCCc1noc(CC(C)(CC)CC#N)n1.
What is the InChIKey of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile?
The InChIKey is INVDNMNZBKDKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-6-7-11-15-12(17-16-11)10-13(3,5-2)8-9-14/h4-8,10H2,1-3H3.
What are the key properties of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile?
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile has a molecular weight of 235.33 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile is sourced from PubChem (CID 106525835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).