N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine

C11H17N7 — CID 822855

IUPACN-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine
SMILESCc1cc(C)n(-c2nnc(NC(C)(C)C)nn2)n1
InChIInChI=1S/C11H17N7/c1-7-6-8(2)18(17-7)10-15-13-9(14-16-10)12-11(3,4)5/h6H,1-5H3,(H,12,13,14)
InChIKeyOGUKPYCANCYATN-UHFFFAOYSA-N
MW247.31 g/mol
LogP1.28
Rot. Bonds2

About N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine

N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine (PubChem CID 822855) has the molecular formula C11H17N7 and a molecular weight of 247.31 g/mol. Its IUPAC name is N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine.

Molecular Properties

Compound NameN-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine
PubChem CID822855
Molecular FormulaC11H17N7
Molecular Weight247.31 g/mol
Exact Mass247.15
IUPAC NameN-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine
SMILESCc1cc(C)n(-c2nnc(NC(C)(C)C)nn2)n1
InChIInChI=1S/C11H17N7/c1-7-6-8(2)18(17-7)10-15-13-9(14-16-10)12-11(3,4)5/h6H,1-5H3,(H,12,13,14)
InChIKeyOGUKPYCANCYATN-UHFFFAOYSA-N
XLogP1.28
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine?
The IUPAC name of N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine (CID 822855) is N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine.
What is the SMILES notation for N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine?
The canonical SMILES for N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine is Cc1cc(C)n(-c2nnc(NC(C)(C)C)nn2)n1.
What is the InChIKey of N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine?
The InChIKey is OGUKPYCANCYATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7/c1-7-6-8(2)18(17-7)10-15-13-9(14-16-10)12-11(3,4)5/h6H,1-5H3,(H,12,13,14).
What are the key properties of N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine?
N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine has a molecular weight of 247.31 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-amine is sourced from PubChem (CID 822855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).