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

C20H18N4O5 — CID 159455674

IUPAC3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
SMILESCc1nc(-c2cccc(C(=O)O)c2)no1.Cc1nc(-c2cccc(CO)c2)no1
InChIInChI=1S/C10H8N2O3.C10H10N2O2/c1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14;1-7-11-10(12-14-7)9-4-2-3-8(5-9)6-13/h2-5H,1H3,(H,13,14);2-5,13H,6H2,1H3
InChIKeyLTYBCJHILXXBDW-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.28
Rot. Bonds4

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

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol (PubChem CID 159455674) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol.

Molecular Properties

Compound Name3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
PubChem CID159455674
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
SMILESCc1nc(-c2cccc(C(=O)O)c2)no1.Cc1nc(-c2cccc(CO)c2)no1
InChIInChI=1S/C10H8N2O3.C10H10N2O2/c1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14;1-7-11-10(12-14-7)9-4-2-3-8(5-9)6-13/h2-5H,1H3,(H,13,14);2-5,13H,6H2,1H3
InChIKeyLTYBCJHILXXBDW-UHFFFAOYSA-N
XLogP3.28
TPSA135.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
CID 158020415
3-[3-(2,2-dimethylpropyl)phenyl]-5-methyl-1,2,4-oxadiazole
CID 58044592
ethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429626
3-(hydroxymethyl)-N-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]benzamide
CID 139412765
2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethanamine
CID 170868647
N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
CID 143877565
N-(3-ethylphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46321576
(3-benzylpiperidin-1-yl)-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 71009872
1,1,1,3,3,3-hexafluoropropan-2-yl N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]carbamate
CID 71656625
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 111696768
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79807411

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol?
The IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol (CID 159455674) is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[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)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol?
The canonical SMILES for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol is Cc1nc(-c2cccc(C(=O)O)c2)no1.Cc1nc(-c2cccc(CO)c2)no1.
What is the InChIKey of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol?
The InChIKey is LTYBCJHILXXBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3.C10H10N2O2/c1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14;1-7-11-10(12-14-7)9-4-2-3-8(5-9)6-13/h2-5H,1H3,(H,13,14);2-5,13H,6H2,1H3.
What are the key properties of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol?
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol has a molecular weight of 394.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 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)benzoic acid;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol is sourced from PubChem (CID 159455674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).