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

C12H14F3N5 — CID 138684273

IUPAC3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESNc1nccn2c([C@H]3CCC[C@@H](C(F)(F)F)C3)nnc12
InChIInChI=1S/C12H14F3N5/c13-12(14,15)8-3-1-2-7(6-8)10-18-19-11-9(16)17-4-5-20(10)11/h4-5,7-8H,1-3,6H2,(H2,16,17)/t7-,8+/m0/s1
InChIKeyXITKTDBDFZBYGV-JGVFFNPUSA-N
MW285.27 g/mol
LogP2.54
Rot. Bonds1

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

3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 138684273) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID138684273
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Name3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESNc1nccn2c([C@H]3CCC[C@@H](C(F)(F)F)C3)nnc12
InChIInChI=1S/C12H14F3N5/c13-12(14,15)8-3-1-2-7(6-8)10-18-19-11-9(16)17-4-5-20(10)11/h4-5,7-8H,1-3,6H2,(H2,16,17)/t7-,8+/m0/s1
InChIKeyXITKTDBDFZBYGV-JGVFFNPUSA-N
XLogP2.54
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of 3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 138684273) is 3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for 3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for 3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Nc1nccn2c([C@H]3CCC[C@@H](C(F)(F)F)C3)nnc12.
What is the InChIKey of 3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is XITKTDBDFZBYGV-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H14F3N5/c13-12(14,15)8-3-1-2-7(6-8)10-18-19-11-9(16)17-4-5-20(10)11/h4-5,7-8H,1-3,6H2,(H2,16,17)/t7-,8+/m0/s1.
What are the key properties of 3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 285.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 138684273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).