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

C13H22F3N5 — CID 64577036

IUPACN,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine
SMILESCNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(C)(C)C
InChIInChI=1S/C13H22F3N5/c1-12(2,3)9(17-4)7-20-5-6-21-10(8-20)18-19-11(21)13(14,15)16/h9,17H,5-8H2,1-4H3
InChIKeyJBYACHIHTLJGGC-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.75
Rot. Bonds3

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

N,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine (PubChem CID 64577036) has the molecular formula C13H22F3N5 and a molecular weight of 305.35 g/mol. Its IUPAC name is N,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine.

Molecular Properties

Compound NameN,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine
PubChem CID64577036
Molecular FormulaC13H22F3N5
Molecular Weight305.35 g/mol
Exact Mass305.18
IUPAC NameN,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine
SMILESCNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(C)(C)C
InChIInChI=1S/C13H22F3N5/c1-12(2,3)9(17-4)7-20-5-6-21-10(8-20)18-19-11(21)13(14,15)16/h9,17H,5-8H2,1-4H3
InChIKeyJBYACHIHTLJGGC-UHFFFAOYSA-N
XLogP1.75
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine?
The IUPAC name of N,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine (CID 64577036) is N,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine.
What is the SMILES notation for N,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine?
The canonical SMILES for N,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine is CNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(C)(C)C.
What is the InChIKey of N,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine?
The InChIKey is JBYACHIHTLJGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N5/c1-12(2,3)9(17-4)7-20-5-6-21-10(8-20)18-19-11(21)13(14,15)16/h9,17H,5-8H2,1-4H3.
What are the key properties of N,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine?
N,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine has a molecular weight of 305.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3-trimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine is sourced from PubChem (CID 64577036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).