1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide

C10H12F3N7O2 — CID 71793284

IUPAC1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide
SMILESCn1cc(C(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)nn1
InChIInChI=1S/C10H12F3N7O2/c1-18-5-6(15-17-18)7(21)14-3-4-20-9(22)19(2)8(16-20)10(11,12)13/h5H,3-4H2,1-2H3,(H,14,21)
InChIKeyVBUSLLJVVQSVGY-UHFFFAOYSA-N
MW319.25 g/mol
LogP-0.84
Rot. Bonds4

About 1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide

1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide (PubChem CID 71793284) has the molecular formula C10H12F3N7O2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide
PubChem CID71793284
Molecular FormulaC10H12F3N7O2
Molecular Weight319.25 g/mol
Exact Mass319.10
IUPAC Name1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide
SMILESCn1cc(C(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)nn1
InChIInChI=1S/C10H12F3N7O2/c1-18-5-6(15-17-18)7(21)14-3-4-20-9(22)19(2)8(16-20)10(11,12)13/h5H,3-4H2,1-2H3,(H,14,21)
InChIKeyVBUSLLJVVQSVGY-UHFFFAOYSA-N
XLogP-0.84
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide (CID 71793284) is 1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide is Cn1cc(C(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)nn1.
What is the InChIKey of 1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide?
The InChIKey is VBUSLLJVVQSVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N7O2/c1-18-5-6(15-17-18)7(21)14-3-4-20-9(22)19(2)8(16-20)10(11,12)13/h5H,3-4H2,1-2H3,(H,14,21).
What are the key properties of 1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide?
1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide has a molecular weight of 319.25 g/mol, XLogP of -0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 71793284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).