3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole

C12H13F3N8 — CID 91299529

IUPAC3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCC1=Nn2c(C)nnc2C1.CC1=Nn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C6H5F3N4.C6H8N4/c1-3-2-4-10-11-5(6(7,8)9)13(4)12-3;1-4-3-6-8-7-5(2)10(6)9-4/h2H2,1H3;3H2,1-2H3
InChIKeyNKBHIMSTQNJLCC-UHFFFAOYSA-N
MW326.29 g/mol
LogP1.44
Rot. Bonds

About 3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole

3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 91299529) has the molecular formula C12H13F3N8 and a molecular weight of 326.29 g/mol. Its IUPAC name is 3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID91299529
Molecular FormulaC12H13F3N8
Molecular Weight326.29 g/mol
Exact Mass326.12
IUPAC Name3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCC1=Nn2c(C)nnc2C1.CC1=Nn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C6H5F3N4.C6H8N4/c1-3-2-4-10-11-5(6(7,8)9)13(4)12-3;1-4-3-6-8-7-5(2)10(6)9-4/h2H2,1H3;3H2,1-2H3
InChIKeyNKBHIMSTQNJLCC-UHFFFAOYSA-N
XLogP1.44
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole
CID 22944551

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole (CID 91299529) is 3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole is CC1=Nn2c(C)nnc2C1.CC1=Nn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is NKBHIMSTQNJLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N4.C6H8N4/c1-3-2-4-10-11-5(6(7,8)9)13(4)12-3;1-4-3-6-8-7-5(2)10(6)9-4/h2H2,1H3;3H2,1-2H3.
What are the key properties of 3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole?
3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 326.29 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-7H-pyrazolo[5,1-c][1,2,4]triazole;6-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 91299529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).