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

C12H9F3N4 — CID 2729929

IUPAC6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCc1cc2nnc(-c3ccc(C(F)(F)F)cc3)n2[nH]1
InChIInChI=1S/C12H9F3N4/c1-7-6-10-16-17-11(19(10)18-7)8-2-4-9(5-3-8)12(13,14)15/h2-6,18H,1H3
InChIKeyYPLVGGSTZYIEPJ-UHFFFAOYSA-N
MW266.23 g/mol
LogP3.05
Rot. Bonds1

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

6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 2729929) has the molecular formula C12H9F3N4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID2729929
Molecular FormulaC12H9F3N4
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCc1cc2nnc(-c3ccc(C(F)(F)F)cc3)n2[nH]1
InChIInChI=1S/C12H9F3N4/c1-7-6-10-16-17-11(19(10)18-7)8-2-4-9(5-3-8)12(13,14)15/h2-6,18H,1H3
InChIKeyYPLVGGSTZYIEPJ-UHFFFAOYSA-N
XLogP3.05
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 2729929) is 6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is Cc1cc2nnc(-c3ccc(C(F)(F)F)cc3)n2[nH]1.
What is the InChIKey of 6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is YPLVGGSTZYIEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4/c1-7-6-10-16-17-11(19(10)18-7)8-2-4-9(5-3-8)12(13,14)15/h2-6,18H,1H3.
What are the key properties of 6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 266.23 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-(trifluoromethyl)phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 2729929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).