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

C13H14N8O4 — CID 5346668

IUPAC1-[(E)-[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine
SMILESCOc1cc(/C=N/n2nnnc2N)ccc1OCc1c(C)no[n+]1[O-]
InChIInChI=1S/C13H14N8O4/c1-8-10(21(22)25-17-8)7-24-11-4-3-9(5-12(11)23-2)6-15-20-13(14)16-18-19-20/h3-6H,7H2,1-2H3,(H2,14,16,19)/b15-6+
InChIKeyJAJHGXPHZRGSGC-GIDUJCDVSA-N
MW346.31 g/mol
LogP-0.35
Rot. Bonds6

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

1-[(E)-[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine (PubChem CID 5346668) has the molecular formula C13H14N8O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-[(E)-[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[(E)-[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine
PubChem CID5346668
Molecular FormulaC13H14N8O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name1-[(E)-[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine
SMILESCOc1cc(/C=N/n2nnnc2N)ccc1OCc1c(C)no[n+]1[O-]
InChIInChI=1S/C13H14N8O4/c1-8-10(21(22)25-17-8)7-24-11-4-3-9(5-12(11)23-2)6-15-20-13(14)16-18-19-20/h3-6H,7H2,1-2H3,(H2,14,16,19)/b15-6+
InChIKeyJAJHGXPHZRGSGC-GIDUJCDVSA-N
XLogP-0.35
TPSA153.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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)-[3-methoxy-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)-[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine (CID 5346668) is 1-[(E)-[3-methoxy-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)-[3-methoxy-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)-[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine is COc1cc(/C=N/n2nnnc2N)ccc1OCc1c(C)no[n+]1[O-].
What is the InChIKey of 1-[(E)-[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine?
The InChIKey is JAJHGXPHZRGSGC-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H14N8O4/c1-8-10(21(22)25-17-8)7-24-11-4-3-9(5-12(11)23-2)6-15-20-13(14)16-18-19-20/h3-6H,7H2,1-2H3,(H2,14,16,19)/b15-6+.
What are the key properties of 1-[(E)-[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine?
1-[(E)-[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine has a molecular weight of 346.31 g/mol, XLogP of -0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-methoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 5346668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).