6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one

C11H13F3N6O — CID 139295573

IUPAC6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILESNc1nn2c(C3CCCC(C(F)(F)F)C3)nnc2c(=O)[nH]1
InChIInChI=1S/C11H13F3N6O/c12-11(13,14)6-3-1-2-5(4-6)7-17-18-8-9(21)16-10(15)19-20(7)8/h5-6H,1-4H2,(H3,15,16,19,21)
InChIKeyRDGAIHDCGAAYNH-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.23
Rot. Bonds1

About 6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one

6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (PubChem CID 139295573) has the molecular formula C11H13F3N6O and a molecular weight of 302.26 g/mol. Its IUPAC name is 6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.

Molecular Properties

Compound Name6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
PubChem CID139295573
Molecular FormulaC11H13F3N6O
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILESNc1nn2c(C3CCCC(C(F)(F)F)C3)nnc2c(=O)[nH]1
InChIInChI=1S/C11H13F3N6O/c12-11(13,14)6-3-1-2-5(4-6)7-17-18-8-9(21)16-10(15)19-20(7)8/h5-6H,1-4H2,(H3,15,16,19,21)
InChIKeyRDGAIHDCGAAYNH-UHFFFAOYSA-N
XLogP1.23
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one with MolForge

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Related Compounds

6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 139295681
6-amino-3-(5,5-difluoro-2-methylcyclohexyl)-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 139295820
6-amino-3-(3,3-difluorocyclohexyl)-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 139296120
5-[(4,4-Difluorocyclohexyl)methyl]-2-(2-fluoroethyl)-1,2,4-triazole-3-carboxamide
CID 175397192
5-[(4,4-Difluorocyclohexyl)methyl]-2-(3-fluoropropyl)-1,2,4-triazole-3-carboxamide
CID 175397414
6-amino-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 138684470
6-amino-3-(3,3-dimethylcyclohexyl)-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 139295570
6-amino-3-(3-methylcyclohexyl)-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 139295601
6-amino-3-(2-methylcyclohexyl)-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 139296119

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The IUPAC name of 6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (CID 139295573) is 6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.
What is the SMILES notation for 6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The canonical SMILES for 6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is Nc1nn2c(C3CCCC(C(F)(F)F)C3)nnc2c(=O)[nH]1.
What is the InChIKey of 6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The InChIKey is RDGAIHDCGAAYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6O/c12-11(13,14)6-3-1-2-5(4-6)7-17-18-8-9(21)16-10(15)19-20(7)8/h5-6H,1-4H2,(H3,15,16,19,21).
What are the key properties of 6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one has a molecular weight of 302.26 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is sourced from PubChem (CID 139295573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).