5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid

C12H16N4O4 — CID 136997481

IUPAC5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
SMILESCCOC(c1noc(-c2[nH]cnc2C(=O)O)n1)C(C)C
InChIInChI=1S/C12H16N4O4/c1-4-19-9(6(2)3)10-15-11(20-16-10)7-8(12(17)18)14-5-13-7/h5-6,9H,4H2,1-3H3,(H,13,14)(H,17,18)
InChIKeyPBAQBHMJANBBRZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.89
Rot. Bonds6

About 5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid

5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid (PubChem CID 136997481) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
PubChem CID136997481
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
SMILESCCOC(c1noc(-c2[nH]cnc2C(=O)O)n1)C(C)C
InChIInChI=1S/C12H16N4O4/c1-4-19-9(6(2)3)10-15-11(20-16-10)7-8(12(17)18)14-5-13-7/h5-6,9H,4H2,1-3H3,(H,13,14)(H,17,18)
InChIKeyPBAQBHMJANBBRZ-UHFFFAOYSA-N
XLogP1.89
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
CID 136991683
5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
CID 136991713
5-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-imidazole-4-carboxylic acid
CID 136991685
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136790025
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 136965242
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 116703046
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 116732618
3-(1-ethoxy-2-methylpropyl)-5-(2-methyltetrazol-5-yl)-1,2,4-oxadiazole
CID 139019243
[6-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 116703053
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703169
4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116703289
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116703194

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid (CID 136997481) is 5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid is CCOC(c1noc(-c2[nH]cnc2C(=O)O)n1)C(C)C.
What is the InChIKey of 5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid?
The InChIKey is PBAQBHMJANBBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-4-19-9(6(2)3)10-15-11(20-16-10)7-8(12(17)18)14-5-13-7/h5-6,9H,4H2,1-3H3,(H,13,14)(H,17,18).
What are the key properties of 5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid?
5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 136997481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).