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

C12H12F5N5 — CID 138684361

IUPAC3-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESNc1nccn2c([C@H]3C[C@@H](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)/t6-,7+/m0/s1
InChIKeyNUAWWIWURODKLH-NKWVEPMBSA-N
MW321.25 g/mol
LogP2.79
Rot. Bonds1

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

3-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 138684361) has the molecular formula C12H12F5N5 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID138684361
Molecular FormulaC12H12F5N5
Molecular Weight321.25 g/mol
Exact Mass321.10
IUPAC Name3-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESNc1nccn2c([C@H]3C[C@@H](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)/t6-,7+/m0/s1
InChIKeyNUAWWIWURODKLH-NKWVEPMBSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of 3-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 138684361) is 3-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for 3-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for 3-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Nc1nccn2c([C@H]3C[C@@H](C(F)(F)F)CCC3(F)F)nnc12.
What is the InChIKey of 3-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is NUAWWIWURODKLH-NKWVEPMBSA-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)/t6-,7+/m0/s1.
What are the key properties of 3-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
3-[(1R,5S)-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-[(1R,5S)-2,2-difluoro-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 138684361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).