2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol

C12H17N7O — CID 135449202

IUPAC2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=N/n2nnnc2N)c(O)c1
InChIInChI=1S/C12H17N7O/c1-3-18(4-2)10-6-5-9(11(20)7-10)8-14-19-12(13)15-16-17-19/h5-8,20H,3-4H2,1-2H3,(H2,13,15,17)/b14-8+
InChIKeyZKIHTCZCKHEBBF-RIYZIHGNSA-N
MW275.32 g/mol
LogP0.69
Rot. Bonds5

About 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol

2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol (PubChem CID 135449202) has the molecular formula C12H17N7O and a molecular weight of 275.32 g/mol. Its IUPAC name is 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol
PubChem CID135449202
Molecular FormulaC12H17N7O
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=N/n2nnnc2N)c(O)c1
InChIInChI=1S/C12H17N7O/c1-3-18(4-2)10-6-5-9(11(20)7-10)8-14-19-12(13)15-16-17-19/h5-8,20H,3-4H2,1-2H3,(H2,13,15,17)/b14-8+
InChIKeyZKIHTCZCKHEBBF-RIYZIHGNSA-N
XLogP0.69
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol?
The IUPAC name of 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol (CID 135449202) is 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol is CCN(CC)c1ccc(/C=N/n2nnnc2N)c(O)c1.
What is the InChIKey of 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol?
The InChIKey is ZKIHTCZCKHEBBF-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H17N7O/c1-3-18(4-2)10-6-5-9(11(20)7-10)8-14-19-12(13)15-16-17-19/h5-8,20H,3-4H2,1-2H3,(H2,13,15,17)/b14-8+.
What are the key properties of 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol?
2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol has a molecular weight of 275.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-5-(diethylamino)phenol is sourced from PubChem (CID 135449202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).