3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol

C20H18N4O4 — CID 158020415

IUPAC3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
SMILESCc1nc(-c2cccc(C=O)c2)no1.Cc1nc(-c2cccc(CO)c2)no1
InChIInChI=1S/C10H10N2O2.C10H8N2O2/c2*1-7-11-10(12-14-7)9-4-2-3-8(5-9)6-13/h2-5,13H,6H2,1H3;2-6H,1H3
InChIKeyFFZLMFMTJMFWIY-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.39
Rot. Bonds4

About 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol (PubChem CID 158020415) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol.

Molecular Properties

Compound Name3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
PubChem CID158020415
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
SMILESCc1nc(-c2cccc(C=O)c2)no1.Cc1nc(-c2cccc(CO)c2)no1
InChIInChI=1S/C10H10N2O2.C10H8N2O2/c2*1-7-11-10(12-14-7)9-4-2-3-8(5-9)6-13/h2-5,13H,6H2,1H3;2-6H,1H3
InChIKeyFFZLMFMTJMFWIY-UHFFFAOYSA-N
XLogP3.39
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde
CID 7060547
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
CID 159455674
3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole
CID 58044592
2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethanamine
CID 170868647
3-[5-(1-hydroxypropyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 123374561
3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 168864527
2-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]propan-1-amine
CID 11149259
N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
CID 143877565
N,N-dimethyl-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propan-1-amine
CID 170866028
5-[3-(hydroxymethyl)phenyl]pyridine-3-carbaldehyde
CID 165454351
3-[3-[5-[3,5-bis[3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,2,4-oxadiazole
CID 67475214
benzyl N'-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
CID 168612229

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol?
The IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol (CID 158020415) is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol.
What is the SMILES notation for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol?
The canonical SMILES for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol is Cc1nc(-c2cccc(C=O)c2)no1.Cc1nc(-c2cccc(CO)c2)no1.
What is the InChIKey of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol?
The InChIKey is FFZLMFMTJMFWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2.C10H8N2O2/c2*1-7-11-10(12-14-7)9-4-2-3-8(5-9)6-13/h2-5,13H,6H2,1H3;2-6H,1H3.
What are the key properties of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol?
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol has a molecular weight of 378.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol is sourced from PubChem (CID 158020415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).