ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate

C7H9N11O2 — CID 135614157

IUPACethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate
SMILESCCOC(=O)C(/N=N/c1nn[nH]n1)/N=N/c1ncn[nH]1
InChIInChI=1S/C7H9N11O2/c1-2-20-5(19)4(10-13-6-8-3-9-12-6)11-14-7-15-17-18-16-7/h3-4H,2H2,1H3,(H,8,9,12)(H,15,16,17,18)/b13-10+,14-11+
InChIKeyWVYUJKKXZRPQRH-IFQMDVHZSA-N
MW279.22 g/mol
LogP0.07
Rot. Bonds6

About ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate

ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate (PubChem CID 135614157) has the molecular formula C7H9N11O2 and a molecular weight of 279.22 g/mol. Its IUPAC name is ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate
PubChem CID135614157
Molecular FormulaC7H9N11O2
Molecular Weight279.22 g/mol
Exact Mass279.09
IUPAC Nameethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate
SMILESCCOC(=O)C(/N=N/c1nn[nH]n1)/N=N/c1ncn[nH]1
InChIInChI=1S/C7H9N11O2/c1-2-20-5(19)4(10-13-6-8-3-9-12-6)11-14-7-15-17-18-16-7/h3-4H,2H2,1H3,(H,8,9,12)(H,15,16,17,18)/b13-10+,14-11+
InChIKeyWVYUJKKXZRPQRH-IFQMDVHZSA-N
XLogP0.07
TPSA171.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.22
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate?
The IUPAC name of ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate (CID 135614157) is ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate.
What is the SMILES notation for ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate?
The canonical SMILES for ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate is CCOC(=O)C(/N=N/c1nn[nH]n1)/N=N/c1ncn[nH]1.
What is the InChIKey of ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate?
The InChIKey is WVYUJKKXZRPQRH-IFQMDVHZSA-N. The full InChI is InChI=1S/C7H9N11O2/c1-2-20-5(19)4(10-13-6-8-3-9-12-6)11-14-7-15-17-18-16-7/h3-4H,2H2,1H3,(H,8,9,12)(H,15,16,17,18)/b13-10+,14-11+.
What are the key properties of ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate?
ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate has a molecular weight of 279.22 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2H-tetrazol-5-yldiazenyl]-2-[(E)-1H-1,2,4-triazol-5-yldiazenyl]acetate is sourced from PubChem (CID 135614157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).