3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C15H18F3N7 — CID 72890026

IUPAC3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nc(-c2cc(-c3c(C)nn(C)c3C)nn2C)n(CC(F)(F)F)n1
InChIInChI=1S/C15H18F3N7/c1-8-13(9(2)23(4)20-8)11-6-12(24(5)22-11)14-19-10(3)21-25(14)7-15(16,17)18/h6H,7H2,1-5H3
InChIKeyKBOCDWVVNXTNLT-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.57
Rot. Bonds3

About 3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 72890026) has the molecular formula C15H18F3N7 and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID72890026
Molecular FormulaC15H18F3N7
Molecular Weight353.35 g/mol
Exact Mass353.16
IUPAC Name3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nc(-c2cc(-c3c(C)nn(C)c3C)nn2C)n(CC(F)(F)F)n1
InChIInChI=1S/C15H18F3N7/c1-8-13(9(2)23(4)20-8)11-6-12(24(5)22-11)14-19-10(3)21-25(14)7-15(16,17)18/h6H,7H2,1-5H3
InChIKeyKBOCDWVVNXTNLT-UHFFFAOYSA-N
XLogP2.57
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 72890026) is 3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cc1nc(-c2cc(-c3c(C)nn(C)c3C)nn2C)n(CC(F)(F)F)n1.
What is the InChIKey of 3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is KBOCDWVVNXTNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N7/c1-8-13(9(2)23(4)20-8)11-6-12(24(5)22-11)14-19-10(3)21-25(14)7-15(16,17)18/h6H,7H2,1-5H3.
What are the key properties of 3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 353.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrazol-5-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 72890026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).