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

C15H18N2O3 — CID 106474101

IUPAC3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
SMILESCc1cccc(Cc2noc(C3COCCC3O)n2)c1
InChIInChI=1S/C15H18N2O3/c1-10-3-2-4-11(7-10)8-14-16-15(20-17-14)12-9-19-6-5-13(12)18/h2-4,7,12-13,18H,5-6,8-9H2,1H3
InChIKeyYRHYTZWYMXULRX-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.83
Rot. Bonds3

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

3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol (PubChem CID 106474101) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol.

Molecular Properties

Compound Name3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
PubChem CID106474101
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
SMILESCc1cccc(Cc2noc(C3COCCC3O)n2)c1
InChIInChI=1S/C15H18N2O3/c1-10-3-2-4-11(7-10)8-14-16-15(20-17-14)12-9-19-6-5-13(12)18/h2-4,7,12-13,18H,5-6,8-9H2,1H3
InChIKeyYRHYTZWYMXULRX-UHFFFAOYSA-N
XLogP1.83
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474109
2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63350679
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474072
3-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474173
N-ethyl-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63350856
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345462
3-[(3-methylphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780864
3-[(3-methylphenyl)methyl]-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911769
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474127
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 63345954
N-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66238055
3-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474214

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol?
The IUPAC name of 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol (CID 106474101) is 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol.
What is the SMILES notation for 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol?
The canonical SMILES for 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol is Cc1cccc(Cc2noc(C3COCCC3O)n2)c1.
What is the InChIKey of 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol?
The InChIKey is YRHYTZWYMXULRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-3-2-4-11(7-10)8-14-16-15(20-17-14)12-9-19-6-5-13(12)18/h2-4,7,12-13,18H,5-6,8-9H2,1H3.
What are the key properties of 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol?
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol has a molecular weight of 274.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxan-4-ol is sourced from PubChem (CID 106474101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).