3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine

C12H18F3N5 — CID 70328540

IUPAC3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine
SMILESNC1CCCC(N2CCn3c(nnc3C(F)(F)F)C2)C1
InChIInChI=1S/C12H18F3N5/c13-12(14,15)11-18-17-10-7-19(4-5-20(10)11)9-3-1-2-8(16)6-9/h8-9H,1-7,16H2
InChIKeyVKUIUXFLKHRZRU-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.38
Rot. Bonds1

About 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine

3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine (PubChem CID 70328540) has the molecular formula C12H18F3N5 and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine
PubChem CID70328540
Molecular FormulaC12H18F3N5
Molecular Weight289.31 g/mol
Exact Mass289.15
IUPAC Name3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine
SMILESNC1CCCC(N2CCn3c(nnc3C(F)(F)F)C2)C1
InChIInChI=1S/C12H18F3N5/c13-12(14,15)11-18-17-10-7-19(4-5-20(10)11)9-3-1-2-8(16)6-9/h8-9H,1-7,16H2
InChIKeyVKUIUXFLKHRZRU-UHFFFAOYSA-N
XLogP1.38
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine?
The IUPAC name of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine (CID 70328540) is 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine.
What is the SMILES notation for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine?
The canonical SMILES for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine is NC1CCCC(N2CCn3c(nnc3C(F)(F)F)C2)C1.
What is the InChIKey of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine?
The InChIKey is VKUIUXFLKHRZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5/c13-12(14,15)11-18-17-10-7-19(4-5-20(10)11)9-3-1-2-8(16)6-9/h8-9H,1-7,16H2.
What are the key properties of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine?
3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine has a molecular weight of 289.31 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine is sourced from PubChem (CID 70328540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).