3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine

C12H16N8 — CID 780411

IUPAC3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESCc1cc(C)n(C2=NNC(n3nc(C)cc3C)=NN2)n1
InChIInChI=1S/C12H16N8/c1-7-5-9(3)19(17-7)11-13-15-12(16-14-11)20-10(4)6-8(2)18-20/h5-6H,1-4H3,(H,13,14)(H,15,16)
InChIKeyINBAVOCGMVJPTG-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.44
Rot. Bonds

About 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine

3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 780411) has the molecular formula C12H16N8 and a molecular weight of 272.32 g/mol. Its IUPAC name is 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID780411
Molecular FormulaC12H16N8
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Name3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESCc1cc(C)n(C2=NNC(n3nc(C)cc3C)=NN2)n1
InChIInChI=1S/C12H16N8/c1-7-5-9(3)19(17-7)11-13-15-12(16-14-11)20-10(4)6-8(2)18-20/h5-6H,1-4H3,(H,13,14)(H,15,16)
InChIKeyINBAVOCGMVJPTG-UHFFFAOYSA-N
XLogP0.44
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1H-Pyrazole-1-carboximidamide, 3,5-dimethyl-N-nitro-
CID 135471153
3,5-Dimethylpyrazole-1-carboxamidine monohydrochloride
CID 218002
N-(tert-butyl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetraazin-3-amine
CID 822855
3,5-Dimethylpyrazole-1-carboxamidine
CID 97525
5-(3,5-dimethyl-1H-pyrazol-1-yl)-1H-tetrazole
CID 534038
3,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazine
CID 577984
4-amino-5-(3,5-dimethyl-1H-pyrazol-1-yl)-4H-1,2,4-triazole-3-thiol
CID 686806
1,2,4,5-Tetrazin-3-amine, 6-(3,5-dimethyl-1H-pyrazol-1-yl)-
CID 698500
1H-Pyrazole, 1,1'-methylenebis[3,5-dimethyl-
CID 5245492
3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-hydrazinyl-1,2,4,5-tetrazine
CID 10798309
6-(3,5-dimethylpyrazol-1-yl)-N-(2H-tetrazol-5-yl)-1,2,4,5-tetrazin-3-amine
CID 135057259
1,2-Bis[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]hydrazine
CID 18324152

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine (CID 780411) is 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine is Cc1cc(C)n(C2=NNC(n3nc(C)cc3C)=NN2)n1.
What is the InChIKey of 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is INBAVOCGMVJPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8/c1-7-5-9(3)19(17-7)11-13-15-12(16-14-11)20-10(4)6-8(2)18-20/h5-6H,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine?
3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 272.32 g/mol, XLogP of 0.44, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 780411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).