3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C8H9F3N6 — CID 131928305

IUPAC3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nc(-c2n[nH]nc2C)n(CC(F)(F)F)n1
InChIInChI=1S/C8H9F3N6/c1-4-6(14-16-13-4)7-12-5(2)15-17(7)3-8(9,10)11/h3H2,1-2H3,(H,13,14,16)
InChIKeyRIOIGHFBIOWZBW-UHFFFAOYSA-N
MW246.20 g/mol
LogP1.24
Rot. Bonds2

About 3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 131928305) has the molecular formula C8H9F3N6 and a molecular weight of 246.20 g/mol. Its IUPAC name is 3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID131928305
Molecular FormulaC8H9F3N6
Molecular Weight246.20 g/mol
Exact Mass246.08
IUPAC Name3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nc(-c2n[nH]nc2C)n(CC(F)(F)F)n1
InChIInChI=1S/C8H9F3N6/c1-4-6(14-16-13-4)7-12-5(2)15-17(7)3-8(9,10)11/h3H2,1-2H3,(H,13,14,16)
InChIKeyRIOIGHFBIOWZBW-UHFFFAOYSA-N
XLogP1.24
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 131928305) is 3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cc1nc(-c2n[nH]nc2C)n(CC(F)(F)F)n1.
What is the InChIKey of 3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is RIOIGHFBIOWZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6/c1-4-6(14-16-13-4)7-12-5(2)15-17(7)3-8(9,10)11/h3H2,1-2H3,(H,13,14,16).
What are the key properties of 3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 246.20 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(5-methyl-2H-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 131928305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).