3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C12H12F5N5 — CID 138684364

IUPAC3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CC(C(F)(F)F)CCC3(F)F)nnc12
InChIInChI=1S/C12H12F5N5/c13-11(14)2-1-6(12(15,16)17)5-7(11)9-20-21-10-8(18)19-3-4-22(9)10/h3-4,6-7H,1-2,5H2,(H2,18,19)
InChIKeyNUAWWIWURODKLH-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.79
Rot. Bonds1

About 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 138684364) has the molecular formula C12H12F5N5 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID138684364
Molecular FormulaC12H12F5N5
Molecular Weight321.25 g/mol
Exact Mass321.10
IUPAC Name3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CC(C(F)(F)F)CCC3(F)F)nnc12
InChIInChI=1S/C12H12F5N5/c13-11(14)2-1-6(12(15,16)17)5-7(11)9-20-21-10-8(18)19-3-4-22(9)10/h3-4,6-7H,1-2,5H2,(H2,18,19)
InChIKeyNUAWWIWURODKLH-UHFFFAOYSA-N
XLogP2.79
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine with MolForge

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Related Compounds

3-propan-2-yl-N-[(2S)-4,4,4-trifluoro-2-methylbutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 164637185
8-Chloro-3-(4,4-difluorocyclohexyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 81932470
8-Chloro-3-[3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 81932497
N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 121415323
N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-5-amine
CID 121415355
3-(2,2-Difluoropropyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 123909889
N-[(3,3-difluoropiperidin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 124107520
N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-5-amine
CID 124107526
N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 124107535
N-(2-bicyclo[2.2.1]heptanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 130178358
3-[3-(Trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 134299732
3-(3,3-Difluorocyclohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 134299834

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 138684364) is 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Nc1nccn2c(C3CC(C(F)(F)F)CCC3(F)F)nnc12.
What is the InChIKey of 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is NUAWWIWURODKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5N5/c13-11(14)2-1-6(12(15,16)17)5-7(11)9-20-21-10-8(18)19-3-4-22(9)10/h3-4,6-7H,1-2,5H2,(H2,18,19).
What are the key properties of 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 321.25 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 138684364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).