6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one

C12H15F3N6O — CID 139295681

IUPAC6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILESCC1CCC(C(F)(F)F)CC1c1nnc2c(=O)[nH]c(N)nn12
InChIInChI=1S/C12H15F3N6O/c1-5-2-3-6(12(13,14)15)4-7(5)8-18-19-9-10(22)17-11(16)20-21(8)9/h5-7H,2-4H2,1H3,(H3,16,17,20,22)
InChIKeyYEDWCIXGJJAHQI-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.48
Rot. Bonds1

About 6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one

6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (PubChem CID 139295681) has the molecular formula C12H15F3N6O and a molecular weight of 316.29 g/mol. Its IUPAC name is 6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.

Molecular Properties

Compound Name6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
PubChem CID139295681
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILESCC1CCC(C(F)(F)F)CC1c1nnc2c(=O)[nH]c(N)nn12
InChIInChI=1S/C12H15F3N6O/c1-5-2-3-6(12(13,14)15)4-7(5)8-18-19-9-10(22)17-11(16)20-21(8)9/h5-7H,2-4H2,1H3,(H3,16,17,20,22)
InChIKeyYEDWCIXGJJAHQI-UHFFFAOYSA-N
XLogP1.48
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-3-[3-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
CID 139295573
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
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-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The IUPAC name of 6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (CID 139295681) is 6-amino-3-[2-methyl-5-(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-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The canonical SMILES for 6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is CC1CCC(C(F)(F)F)CC1c1nnc2c(=O)[nH]c(N)nn12.
What is the InChIKey of 6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The InChIKey is YEDWCIXGJJAHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O/c1-5-2-3-6(12(13,14)15)4-7(5)8-18-19-9-10(22)17-11(16)20-21(8)9/h5-7H,2-4H2,1H3,(H3,16,17,20,22).
What are the key properties of 6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one has a molecular weight of 316.29 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is sourced from PubChem (CID 139295681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).