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

C13H16N2O3 — CID 63346270

IUPAC3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCOc1ccccc1-c1noc(C(C)C(C)O)n1
InChIInChI=1S/C13H16N2O3/c1-8(9(2)16)13-14-12(15-18-13)10-6-4-5-7-11(10)17-3/h4-9,16H,1-3H3
InChIKeyGTMWAXXFLMDYKJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.23
Rot. Bonds4

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

3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 63346270) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID63346270
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCOc1ccccc1-c1noc(C(C)C(C)O)n1
InChIInChI=1S/C13H16N2O3/c1-8(9(2)16)13-14-12(15-18-13)10-6-4-5-7-11(10)17-3/h4-9,16H,1-3H3
InChIKeyGTMWAXXFLMDYKJ-UHFFFAOYSA-N
XLogP2.23
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 56810229
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345367
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685789
5-[1-(1,5,3-dithiazepan-3-yl)ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 136562035
5-[(1R)-1-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 124829552
(2S)-2-amino-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 119817224
N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pentanamide
CID 17101380
1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3S)-4-methylpent-1-yn-3-yl]urea
CID 124886787
1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
CID 124886793
N-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexanecarboxamide
CID 7449613
2-amino-N-[1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pentanamide
CID 119342802
1-cyclopropyl-3-[(1R)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylurea
CID 96566034

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 63346270) is 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is COc1ccccc1-c1noc(C(C)C(C)O)n1.
What is the InChIKey of 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is GTMWAXXFLMDYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(9(2)16)13-14-12(15-18-13)10-6-4-5-7-11(10)17-3/h4-9,16H,1-3H3.
What are the key properties of 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 248.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 63346270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).