3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole

C5H6F3N3 — CID 20719698

IUPAC3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole
SMILESCc1nnc(C)n1C(F)(F)F
InChIInChI=1S/C5H6F3N3/c1-3-9-10-4(2)11(3)5(6,7)8/h1-2H3
InChIKeyPQRIMFVZFFDTNQ-UHFFFAOYSA-N
MW165.12 g/mol
LogP1.37
Rot. Bonds

About 3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole

3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole (PubChem CID 20719698) has the molecular formula C5H6F3N3 and a molecular weight of 165.12 g/mol. Its IUPAC name is 3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole
PubChem CID20719698
Molecular FormulaC5H6F3N3
Molecular Weight165.12 g/mol
Exact Mass165.05
IUPAC Name3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole
SMILESCc1nnc(C)n1C(F)(F)F
InChIInChI=1S/C5H6F3N3/c1-3-9-10-4(2)11(3)5(6,7)8/h1-2H3
InChIKeyPQRIMFVZFFDTNQ-UHFFFAOYSA-N
XLogP1.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole (CID 20719698) is 3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole is Cc1nnc(C)n1C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is PQRIMFVZFFDTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3/c1-3-9-10-4(2)11(3)5(6,7)8/h1-2H3.
What are the key properties of 3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole?
3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 165.12 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 20719698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).