4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

C13H16N2O2 — CID 63345084

IUPAC4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCc1cccc(-c2noc(CCC(C)O)n2)c1
InChIInChI=1S/C13H16N2O2/c1-9-4-3-5-11(8-9)13-14-12(17-15-13)7-6-10(2)16/h3-5,8,10,16H,6-7H2,1-2H3
InChIKeyDDXZDCQETWPXFG-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.36
Rot. Bonds4

About 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 63345084) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID63345084
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCc1cccc(-c2noc(CCC(C)O)n2)c1
InChIInChI=1S/C13H16N2O2/c1-9-4-3-5-11(8-9)13-14-12(17-15-13)7-6-10(2)16/h3-5,8,10,16H,6-7H2,1-2H3
InChIKeyDDXZDCQETWPXFG-UHFFFAOYSA-N
XLogP2.36
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346128
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63347023
1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63344995
N-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347445
4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349523
4-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63346200
4-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110323732
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
3-amino-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 114006924
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348158
3-(3-methylphenyl)-5-[(3-methyl-1,2,4-triazol-4-yl)methyl]-1,2,4-oxadiazole
CID 110167726
3-(3-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
CID 123909858

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 63345084) is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is Cc1cccc(-c2noc(CCC(C)O)n2)c1.
What is the InChIKey of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is DDXZDCQETWPXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-4-3-5-11(8-9)13-14-12(17-15-13)7-6-10(2)16/h3-5,8,10,16H,6-7H2,1-2H3.
What are the key properties of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 232.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 63345084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).