3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine

C11H14F2N6 — CID 138684453

IUPAC3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine
SMILESC[C@@H]1CCC(F)(F)C[C@@H]1c1nnc2c(N)ncnn12
InChIInChI=1S/C11H14F2N6/c1-6-2-3-11(12,13)4-7(6)9-17-18-10-8(14)15-5-16-19(9)10/h5-7H,2-4H2,1H3,(H2,14,15,16)/t6-,7+/m1/s1
InChIKeyGEYPWKCBHKOCBC-RQJHMYQMSA-N
MW268.27 g/mol
LogP1.64
Rot. Bonds1

About 3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine

3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine (PubChem CID 138684453) has the molecular formula C11H14F2N6 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine.

Molecular Properties

Compound Name3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine
PubChem CID138684453
Molecular FormulaC11H14F2N6
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine
SMILESC[C@@H]1CCC(F)(F)C[C@@H]1c1nnc2c(N)ncnn12
InChIInChI=1S/C11H14F2N6/c1-6-2-3-11(12,13)4-7(6)9-17-18-10-8(14)15-5-16-19(9)10/h5-7H,2-4H2,1H3,(H2,14,15,16)/t6-,7+/m1/s1
InChIKeyGEYPWKCBHKOCBC-RQJHMYQMSA-N
XLogP1.64
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine?
The IUPAC name of 3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine (CID 138684453) is 3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine.
What is the SMILES notation for 3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine?
The canonical SMILES for 3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine is C[C@@H]1CCC(F)(F)C[C@@H]1c1nnc2c(N)ncnn12.
What is the InChIKey of 3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine?
The InChIKey is GEYPWKCBHKOCBC-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H14F2N6/c1-6-2-3-11(12,13)4-7(6)9-17-18-10-8(14)15-5-16-19(9)10/h5-7H,2-4H2,1H3,(H2,14,15,16)/t6-,7+/m1/s1.
What are the key properties of 3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine?
3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine has a molecular weight of 268.27 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-5,5-difluoro-2-methylcyclohexyl]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-amine is sourced from PubChem (CID 138684453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).