3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine

C12H16N8 — CID 134138909

IUPAC3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
SMILESCc1cc(C)n(-c2nnc3nnc(C(C)(C)C)n3n2)n1
InChIInChI=1S/C12H16N8/c1-7-6-8(2)19(17-7)11-16-15-10-14-13-9(12(3,4)5)20(10)18-11/h6H,1-5H3
InChIKeySDSWJCIKHPBBDS-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.01
Rot. Bonds1

About 3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine

3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine (PubChem CID 134138909) has the molecular formula C12H16N8 and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine.

Molecular Properties

Compound Name3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
PubChem CID134138909
Molecular FormulaC12H16N8
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Name3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
SMILESCc1cc(C)n(-c2nnc3nnc(C(C)(C)C)n3n2)n1
InChIInChI=1S/C12H16N8/c1-7-6-8(2)19(17-7)11-16-15-10-14-13-9(12(3,4)5)20(10)18-11/h6H,1-5H3
InChIKeySDSWJCIKHPBBDS-UHFFFAOYSA-N
XLogP1.01
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5,7-Dimethyltetrazolo(1,5-a)pyrimidine
CID 229014
2-[2-(5-azetidin-1-yl-2-methyl-2H-[1,2,4]triazol-3-yl)-ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 72704534
5,7-Dimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 28063903
5,7-Dimethyl-(1,2,4)triazolo(1,5-a)pyrimidin-2-amine
CID 267310
2-(3,5-Dimethyl-pyrazol-1-YL)-4,6-dimethyl-pyrimidine
CID 3401968
2,5,7-Trimethylpyrazolo[1,5-a]pyrimidine
CID 3611062
6-(3,5-Dimethylpyrazol-1-yl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 909959
6-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-methyl-1,2,4-triazolo[4,3-b][1,2,5,6]tetrazine
CID 578661
4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl-1,3,5-triazin-2-amine
CID 785951
2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 165414989
2-[2-(2-Cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 165415062
5-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-N,N,1-trimethyl-1,2,4-triazol-3-amine
CID 165415449

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The IUPAC name of 3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine (CID 134138909) is 3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine.
What is the SMILES notation for 3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The canonical SMILES for 3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine is Cc1cc(C)n(-c2nnc3nnc(C(C)(C)C)n3n2)n1.
What is the InChIKey of 3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
The InChIKey is SDSWJCIKHPBBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8/c1-7-6-8(2)19(17-7)11-16-15-10-14-13-9(12(3,4)5)20(10)18-11/h6H,1-5H3.
What are the key properties of 3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine?
3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine has a molecular weight of 272.32 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine is sourced from PubChem (CID 134138909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).