3-butyl-5-propan-2-yl-1,2,4-oxadiazole

C9H16N2O — CID 123624408

IUPAC3-butyl-5-propan-2-yl-1,2,4-oxadiazole
SMILESCCCCc1noc(C(C)C)n1
InChIInChI=1S/C9H16N2O/c1-4-5-6-8-10-9(7(2)3)12-11-8/h7H,4-6H2,1-3H3
InChIKeyZBEFFNTVHNLWRA-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.54
Rot. Bonds4

About 3-butyl-5-propan-2-yl-1,2,4-oxadiazole

3-butyl-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 123624408) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-butyl-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID123624408
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-butyl-5-propan-2-yl-1,2,4-oxadiazole
SMILESCCCCc1noc(C(C)C)n1
InChIInChI=1S/C9H16N2O/c1-4-5-6-8-10-9(7(2)3)12-11-8/h7H,4-6H2,1-3H3
InChIKeyZBEFFNTVHNLWRA-UHFFFAOYSA-N
XLogP2.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-5-[(1S)-1-chloroethyl]-1,2,4-oxadiazole
CID 25490822
2-(3-butyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 79412396
3-(3-butyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-one
CID 79411932
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropan-1-amine
CID 79405955
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 43670441
3-butyl-5-[5-methyl-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)heptan-2-yl]-1,2,4-oxadiazole
CID 138570820
3-(2-azidoethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 165151786
1-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 43670431
2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 119027578
3-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]propanoic acid
CID 119911266
3-butyl-5-[1-(furan-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole
CID 78848034
5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile
CID 87023165

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-propan-2-yl-1,2,4-oxadiazole (CID 123624408) is 3-butyl-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-propan-2-yl-1,2,4-oxadiazole is CCCCc1noc(C(C)C)n1.
What is the InChIKey of 3-butyl-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is ZBEFFNTVHNLWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-5-6-8-10-9(7(2)3)12-11-8/h7H,4-6H2,1-3H3.
What are the key properties of 3-butyl-5-propan-2-yl-1,2,4-oxadiazole?
3-butyl-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 168.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 123624408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).