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

C14H16N8O4 — CID 2264043

IUPAC1-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine
SMILESCCOc1cc(C=Nn2nnnc2N)ccc1OCc1c(C)no[n+]1[O-]
InChIInChI=1S/C14H16N8O4/c1-3-24-13-6-10(7-16-21-14(15)17-19-20-21)4-5-12(13)25-8-11-9(2)18-26-22(11)23/h4-7H,3,8H2,1-2H3,(H2,15,17,20)
InChIKeyJOZWLNKQKNEWMW-UHFFFAOYSA-N
MW360.33 g/mol
LogP0.05
Rot. Bonds7

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

1-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine (PubChem CID 2264043) has the molecular formula C14H16N8O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 1-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine
PubChem CID2264043
Molecular FormulaC14H16N8O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name1-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine
SMILESCCOc1cc(C=Nn2nnnc2N)ccc1OCc1c(C)no[n+]1[O-]
InChIInChI=1S/C14H16N8O4/c1-3-24-13-6-10(7-16-21-14(15)17-19-20-21)4-5-12(13)25-8-11-9(2)18-26-22(11)23/h4-7H,3,8H2,1-2H3,(H2,15,17,20)
InChIKeyJOZWLNKQKNEWMW-UHFFFAOYSA-N
XLogP0.05
TPSA153.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.33
LogP ≤ 50.05
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine (CID 2264043) is 1-[[3-ethoxy-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-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine is CCOc1cc(C=Nn2nnnc2N)ccc1OCc1c(C)no[n+]1[O-].
What is the InChIKey of 1-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine?
The InChIKey is JOZWLNKQKNEWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8O4/c1-3-24-13-6-10(7-16-21-14(15)17-19-20-21)4-5-12(13)25-8-11-9(2)18-26-22(11)23/h4-7H,3,8H2,1-2H3,(H2,15,17,20).
What are the key properties of 1-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine?
1-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine has a molecular weight of 360.33 g/mol, XLogP of 0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 2264043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).