(4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone

C13H16F3N7O — CID 66499284

IUPAC(4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone
SMILESCCN1CCN(C(=O)c2nnc3nc(C(F)(F)F)nn3c2C)CC1
InChIInChI=1S/C13H16F3N7O/c1-3-21-4-6-22(7-5-21)10(24)9-8(2)23-12(19-18-9)17-11(20-23)13(14,15)16/h3-7H2,1-2H3
InChIKeyLWHFMYIBDGHJAO-UHFFFAOYSA-N
MW343.31 g/mol
LogP0.62
Rot. Bonds2

About (4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone

(4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone (PubChem CID 66499284) has the molecular formula C13H16F3N7O and a molecular weight of 343.31 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone
PubChem CID66499284
Molecular FormulaC13H16F3N7O
Molecular Weight343.31 g/mol
Exact Mass343.14
IUPAC Name(4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone
SMILESCCN1CCN(C(=O)c2nnc3nc(C(F)(F)F)nn3c2C)CC1
InChIInChI=1S/C13H16F3N7O/c1-3-21-4-6-22(7-5-21)10(24)9-8(2)23-12(19-18-9)17-11(20-23)13(14,15)16/h3-7H2,1-2H3
InChIKeyLWHFMYIBDGHJAO-UHFFFAOYSA-N
XLogP0.62
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone (CID 66499284) is (4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone is CCN1CCN(C(=O)c2nnc3nc(C(F)(F)F)nn3c2C)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone?
The InChIKey is LWHFMYIBDGHJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7O/c1-3-21-4-6-22(7-5-21)10(24)9-8(2)23-12(19-18-9)17-11(20-23)13(14,15)16/h3-7H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone?
(4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone has a molecular weight of 343.31 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[4-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl]methanone is sourced from PubChem (CID 66499284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).