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

C13H16F3N5 — CID 138684310

IUPAC3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCC1CCC(C(F)(F)F)CC1c1nnc2c(N)nccn12
InChIInChI=1S/C13H16F3N5/c1-7-2-3-8(13(14,15)16)6-9(7)11-19-20-12-10(17)18-4-5-21(11)12/h4-5,7-9H,2-3,6H2,1H3,(H2,17,18)
InChIKeyJODBQJMYRQWBRH-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.79
Rot. Bonds1

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

3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 138684310) has the molecular formula C13H16F3N5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID138684310
Molecular FormulaC13H16F3N5
Molecular Weight299.30 g/mol
Exact Mass299.14
IUPAC Name3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCC1CCC(C(F)(F)F)CC1c1nnc2c(N)nccn12
InChIInChI=1S/C13H16F3N5/c1-7-2-3-8(13(14,15)16)6-9(7)11-19-20-12-10(17)18-4-5-21(11)12/h4-5,7-9H,2-3,6H2,1H3,(H2,17,18)
InChIKeyJODBQJMYRQWBRH-UHFFFAOYSA-N
XLogP2.79
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
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-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of 3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 138684310) is 3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for 3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for 3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is CC1CCC(C(F)(F)F)CC1c1nnc2c(N)nccn12.
What is the InChIKey of 3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is JODBQJMYRQWBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5/c1-7-2-3-8(13(14,15)16)6-9(7)11-19-20-12-10(17)18-4-5-21(11)12/h4-5,7-9H,2-3,6H2,1H3,(H2,17,18).
What are the key properties of 3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
3-[2-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 299.30 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-methyl-5-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 138684310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).