N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine

C16H16N8O2 — CID 17387798

IUPACN-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine
SMILESC/C(=N\Nc1nnc(-n2nc(C)cc2C)nn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N8O2/c1-9-6-10(2)24(23-9)16-21-19-15(20-22-16)18-17-11(3)12-4-5-13-14(7-12)26-8-25-13/h4-7H,8H2,1-3H3,(H,18,19,20)/b17-11+
InChIKeyIEOFYWIFAFGECA-GZTJUZNOSA-N
MW352.36 g/mol
LogP1.63
Rot. Bonds4

About N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine

N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine (PubChem CID 17387798) has the molecular formula C16H16N8O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine.

Molecular Properties

Compound NameN-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine
PubChem CID17387798
Molecular FormulaC16H16N8O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC NameN-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine
SMILESC/C(=N\Nc1nnc(-n2nc(C)cc2C)nn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N8O2/c1-9-6-10(2)24(23-9)16-21-19-15(20-22-16)18-17-11(3)12-4-5-13-14(7-12)26-8-25-13/h4-7H,8H2,1-3H3,(H,18,19,20)/b17-11+
InChIKeyIEOFYWIFAFGECA-GZTJUZNOSA-N
XLogP1.63
TPSA112.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135824188
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 2370782
N'-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxamide
CID 6085946
3-N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17075082
N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine
CID 95761894
1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2669322
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 9409226
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6210253
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-methylaniline
CID 9014748
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 122300443

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine?
The IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine (CID 17387798) is N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine.
What is the SMILES notation for N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine?
The canonical SMILES for N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine is C/C(=N\Nc1nnc(-n2nc(C)cc2C)nn1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine?
The InChIKey is IEOFYWIFAFGECA-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H16N8O2/c1-9-6-10(2)24(23-9)16-21-19-15(20-22-16)18-17-11(3)12-4-5-13-14(7-12)26-8-25-13/h4-7H,8H2,1-3H3,(H,18,19,20)/b17-11+.
What are the key properties of N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine?
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine has a molecular weight of 352.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine is sourced from PubChem (CID 17387798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).