1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine

C12H16N6O2 — CID 6858680

IUPAC1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine
SMILESCCOc1ccc(/C=N/n2nnnc2N)cc1OCC
InChIInChI=1S/C12H16N6O2/c1-3-19-10-6-5-9(7-11(10)20-4-2)8-14-18-12(13)15-16-17-18/h5-8H,3-4H2,1-2H3,(H2,13,15,17)/b14-8+
InChIKeyXMVZDHOCOKAWJB-RIYZIHGNSA-N
MW276.30 g/mol
LogP0.93
Rot. Bonds6

About 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine

1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine (PubChem CID 6858680) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine
PubChem CID6858680
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine
SMILESCCOc1ccc(/C=N/n2nnnc2N)cc1OCC
InChIInChI=1S/C12H16N6O2/c1-3-19-10-6-5-9(7-11(10)20-4-2)8-14-18-12(13)15-16-17-18/h5-8H,3-4H2,1-2H3,(H2,13,15,17)/b14-8+
InChIKeyXMVZDHOCOKAWJB-RIYZIHGNSA-N
XLogP0.93
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]urea
CID 9795610
[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]thiourea
CID 9817562
1-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]tetrazol-5-amine
CID 6859182
(2-{[(5-amino-1H-tetraazol-1-yl)imino]methyl}-6-methoxyphenoxy)acetonitrile
CID 6873681
1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]tetrazol-5-amine
CID 6858630
1-[(E)-(2-ethoxyphenyl)methylideneamino]tetrazol-5-amine
CID 6858679
5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-ethoxyphenol
CID 6859201
[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 56931428
2-[(3,4-Dibenzoxybenzylidene)amino]guanidine
CID 16239425
1-[(E)-(3-methoxyphenyl)methylideneamino]tetrazol-5-amine
CID 6859215
2-(4-{[(5-amino-1H-tetraazol-1-yl)imino]methyl}-2-methoxyphenoxy)acetamide
CID 6858847
2-{(E)-[(5-amino-1H-tetrazol-1-yl)imino]methyl}-6-methoxyphenol
CID 135589670

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine (CID 6858680) is 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine.
What is the SMILES notation for 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine is CCOc1ccc(/C=N/n2nnnc2N)cc1OCC.
What is the InChIKey of 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine?
The InChIKey is XMVZDHOCOKAWJB-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-3-19-10-6-5-9(7-11(10)20-4-2)8-14-18-12(13)15-16-17-18/h5-8H,3-4H2,1-2H3,(H2,13,15,17)/b14-8+.
What are the key properties of 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine?
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine has a molecular weight of 276.30 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-diethoxyphenyl)methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 6858680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).