1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine

C12H12N8O3 — CID 5346839

IUPAC1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine
SMILESCc1no[n+]([O-])c1COc1ccc(/C=N/n2nnnc2N)cc1
InChIInChI=1S/C12H12N8O3/c1-8-11(20(21)23-16-8)7-22-10-4-2-9(3-5-10)6-14-19-12(13)15-17-18-19/h2-6H,7H2,1H3,(H2,13,15,18)/b14-6+
InChIKeyTYUBJLWGEXUZJJ-MKMNVTDBSA-N
MW316.28 g/mol
LogP-0.35
Rot. Bonds5

About 1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine

1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine (PubChem CID 5346839) has the molecular formula C12H12N8O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is 1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine
PubChem CID5346839
Molecular FormulaC12H12N8O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine
SMILESCc1no[n+]([O-])c1COc1ccc(/C=N/n2nnnc2N)cc1
InChIInChI=1S/C12H12N8O3/c1-8-11(20(21)23-16-8)7-22-10-4-2-9(3-5-10)6-14-19-12(13)15-17-18-19/h2-6H,7H2,1H3,(H2,13,15,18)/b14-6+
InChIKeyTYUBJLWGEXUZJJ-MKMNVTDBSA-N
XLogP-0.35
TPSA144.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine (CID 5346839) is 1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine.
What is the SMILES notation for 1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine is Cc1no[n+]([O-])c1COc1ccc(/C=N/n2nnnc2N)cc1.
What is the InChIKey of 1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine?
The InChIKey is TYUBJLWGEXUZJJ-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H12N8O3/c1-8-11(20(21)23-16-8)7-22-10-4-2-9(3-5-10)6-14-19-12(13)15-17-18-19/h2-6H,7H2,1H3,(H2,13,15,18)/b14-6+.
What are the key properties of 1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine?
1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine has a molecular weight of 316.28 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 5346839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).