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

C16H19N3O2 — CID 106523598

IUPAC3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
SMILESCCC(C)(CC#N)Cc1nc(Cc2ccc(O)cc2)no1
InChIInChI=1S/C16H19N3O2/c1-3-16(2,8-9-17)11-15-18-14(19-21-15)10-12-4-6-13(20)7-5-12/h4-7,20H,3,8,10-11H2,1-2H3
InChIKeyVNXRNDDQNWJNGX-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.24
Rot. Bonds6

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

3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile (PubChem CID 106523598) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile.

Molecular Properties

Compound Name3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
PubChem CID106523598
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
SMILESCCC(C)(CC#N)Cc1nc(Cc2ccc(O)cc2)no1
InChIInChI=1S/C16H19N3O2/c1-3-16(2,8-9-17)11-15-18-14(19-21-15)10-12-4-6-13(20)7-5-12/h4-7,20H,3,8,10-11H2,1-2H3
InChIKeyVNXRNDDQNWJNGX-UHFFFAOYSA-N
XLogP3.24
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525835
3-[[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 107922321
5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 106526618
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106523946
3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525266
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]phenol
CID 15001229
3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile
CID 106527590
4-[[3-(2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 115079062
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64670656
4-[[5-(1-aminopropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43470380
3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106527319

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
The IUPAC name of 3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile (CID 106523598) is 3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile.
What is the SMILES notation for 3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
The canonical SMILES for 3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile is CCC(C)(CC#N)Cc1nc(Cc2ccc(O)cc2)no1.
What is the InChIKey of 3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
The InChIKey is VNXRNDDQNWJNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-16(2,8-9-17)11-15-18-14(19-21-15)10-12-4-6-13(20)7-5-12/h4-7,20H,3,8,10-11H2,1-2H3.
What are the key properties of 3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile has a molecular weight of 285.35 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile is sourced from PubChem (CID 106523598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).