[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

C7H5F3N6O — CID 69381395

IUPAC[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCc1nc(C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C7H5F3N6O/c1-4-13-5(7(8,9)10)14-16(4)6(17)15-3-11-2-12-15/h2-3H,1H3
InChIKeyBXBCRHOOFUODBR-UHFFFAOYSA-N
MW246.15 g/mol
LogP0.71
Rot. Bonds

About [5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381395) has the molecular formula C7H5F3N6O and a molecular weight of 246.15 g/mol. Its IUPAC name is [5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69381395
Molecular FormulaC7H5F3N6O
Molecular Weight246.15 g/mol
Exact Mass246.05
IUPAC Name[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCc1nc(C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C7H5F3N6O/c1-4-13-5(7(8,9)10)14-16(4)6(17)15-3-11-2-12-15/h2-3H,1H3
InChIKeyBXBCRHOOFUODBR-UHFFFAOYSA-N
XLogP0.71
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69381395) is [5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is Cc1nc(C(F)(F)F)nn1C(=O)n1cncn1.
What is the InChIKey of [5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is BXBCRHOOFUODBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N6O/c1-4-13-5(7(8,9)10)14-16(4)6(17)15-3-11-2-12-15/h2-3H,1H3.
What are the key properties of [5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 246.15 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).