3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol

C12H15N3O3 — CID 168593514

IUPAC3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol
SMILESCc1noc(-c2ccccc2NCC(O)CO)n1
InChIInChI=1S/C12H15N3O3/c1-8-14-12(18-15-8)10-4-2-3-5-11(10)13-6-9(17)7-16/h2-5,9,13,16-17H,6-7H2,1H3
InChIKeyARNVKAUQLLXRDH-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.81
Rot. Bonds5

About 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol

3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol (PubChem CID 168593514) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol
PubChem CID168593514
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol
SMILESCc1noc(-c2ccccc2NCC(O)CO)n1
InChIInChI=1S/C12H15N3O3/c1-8-14-12(18-15-8)10-4-2-3-5-11(10)13-6-9(17)7-16/h2-5,9,13,16-17H,6-7H2,1H3
InChIKeyARNVKAUQLLXRDH-UHFFFAOYSA-N
XLogP0.81
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441440
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline
CID 43678196
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62328746
N-(1,1-difluoropropan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 102868329
3-[2-(5-amino-1,3,4-oxadiazol-2-yl)anilino]propane-1,2-diol
CID 168597031
2,2-dimethyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]propanamide
CID 30333251
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(thiophen-2-ylmethyl)aniline
CID 43678210
N-[(2-bromophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 43678230
N-[(4-bromophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 43678190
3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]methyl]phenol
CID 43678229
N-[(1-ethylpyrrol-3-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 66400103
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylpentan-3-yl)aniline
CID 43779863

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol (CID 168593514) is 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol is Cc1noc(-c2ccccc2NCC(O)CO)n1.
What is the InChIKey of 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol?
The InChIKey is ARNVKAUQLLXRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8-14-12(18-15-8)10-4-2-3-5-11(10)13-6-9(17)7-16/h2-5,9,13,16-17H,6-7H2,1H3.
What are the key properties of 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol?
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol has a molecular weight of 249.27 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 168593514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).