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

C13H22F3N5 — CID 64574729

IUPAC4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine
SMILESCC(N)C(N1CCn2c(nnc2C(F)(F)F)C1)C(C)(C)C
InChIInChI=1S/C13H22F3N5/c1-8(17)10(12(2,3)4)20-5-6-21-9(7-20)18-19-11(21)13(14,15)16/h8,10H,5-7,17H2,1-4H3
InChIKeyFRRMCQMYTILWBS-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.87
Rot. Bonds2

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

4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine (PubChem CID 64574729) has the molecular formula C13H22F3N5 and a molecular weight of 305.35 g/mol. Its IUPAC name is 4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine.

Molecular Properties

Compound Name4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine
PubChem CID64574729
Molecular FormulaC13H22F3N5
Molecular Weight305.35 g/mol
Exact Mass305.18
IUPAC Name4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine
SMILESCC(N)C(N1CCn2c(nnc2C(F)(F)F)C1)C(C)(C)C
InChIInChI=1S/C13H22F3N5/c1-8(17)10(12(2,3)4)20-5-6-21-9(7-20)18-19-11(21)13(14,15)16/h8,10H,5-7,17H2,1-4H3
InChIKeyFRRMCQMYTILWBS-UHFFFAOYSA-N
XLogP1.87
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine?
The IUPAC name of 4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine (CID 64574729) is 4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine.
What is the SMILES notation for 4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine?
The canonical SMILES for 4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine is CC(N)C(N1CCn2c(nnc2C(F)(F)F)C1)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine?
The InChIKey is FRRMCQMYTILWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N5/c1-8(17)10(12(2,3)4)20-5-6-21-9(7-20)18-19-11(21)13(14,15)16/h8,10H,5-7,17H2,1-4H3.
What are the key properties of 4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine?
4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine has a molecular weight of 305.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine is sourced from PubChem (CID 64574729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).