3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole

C11H19N6O+ — CID 170084240

IUPAC3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)Cn2nnc(C(C)C)[n+]2C)n1
InChIInChI=1S/C11H19N6O/c1-7(2)10-13-15-17(16(10)5)6-8(3)11-12-9(4)14-18-11/h7-8H,6H2,1-5H3/q+1
InChIKeyUPIFXZGLVGAWGX-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.72
Rot. Bonds4

About 3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole

3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole (PubChem CID 170084240) has the molecular formula C11H19N6O+ and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole
PubChem CID170084240
Molecular FormulaC11H19N6O+
Molecular Weight251.31 g/mol
Exact Mass251.16
IUPAC Name3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)Cn2nnc(C(C)C)[n+]2C)n1
InChIInChI=1S/C11H19N6O/c1-7(2)10-13-15-17(16(10)5)6-8(3)11-12-9(4)14-18-11/h7-8H,6H2,1-5H3/q+1
InChIKeyUPIFXZGLVGAWGX-UHFFFAOYSA-N
XLogP0.72
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 53595566
N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 46999823
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 72114166
N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-methylmethanamine
CID 72114175
3-[(5-Cyclopropyltetrazol-2-yl)methyl]-5-propyl-1,2,4-oxadiazole
CID 136524536
N-[2-(5-ethyltetrazol-2-yl)ethyl]-3-methyl-3-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 90934878
2-(3-Tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine;ethane;2-(5-ethyltetrazol-2-yl)ethanamine
CID 144047774
5-Ethyl-3-(1-ethyl-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
CID 146448622
5-Ethyl-3-(1-propyl-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
CID 146448721
3-[2-(5-Methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-[2-(5-methyltetrazol-2-yl)ethyl]-1,2,4-oxadiazole
CID 149586932
5-Methyl-3-[2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
CID 163926125
3-Methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-5-propan-2-yl-1,2,4-oxadiazol-2-ium
CID 172290702

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole (CID 170084240) is 3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole is Cc1noc(C(C)Cn2nnc(C(C)C)[n+]2C)n1.
What is the InChIKey of 3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole?
The InChIKey is UPIFXZGLVGAWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N6O/c1-7(2)10-13-15-17(16(10)5)6-8(3)11-12-9(4)14-18-11/h7-8H,6H2,1-5H3/q+1.
What are the key properties of 3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole?
3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole has a molecular weight of 251.31 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-(1-methyl-5-propan-2-yltetrazol-1-ium-2-yl)propan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 170084240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).