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

C13H22F3N5 — CID 64575337

IUPAC3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine
SMILESCCCC(N)C(CC)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H22F3N5/c1-3-5-9(17)10(4-2)20-6-7-21-11(8-20)18-19-12(21)13(14,15)16/h9-10H,3-8,17H2,1-2H3
InChIKeyBIKGKCJMZDOCOB-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.02
Rot. Bonds5

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

3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine (PubChem CID 64575337) has the molecular formula C13H22F3N5 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine
PubChem CID64575337
Molecular FormulaC13H22F3N5
Molecular Weight305.35 g/mol
Exact Mass305.18
IUPAC Name3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine
SMILESCCCC(N)C(CC)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H22F3N5/c1-3-5-9(17)10(4-2)20-6-7-21-11(8-20)18-19-12(21)13(14,15)16/h9-10H,3-8,17H2,1-2H3
InChIKeyBIKGKCJMZDOCOB-UHFFFAOYSA-N
XLogP2.02
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.02
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]heptan-4-amine?
The IUPAC name of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine (CID 64575337) is 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine.
What is the SMILES notation for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine?
The canonical SMILES for 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine is CCCC(N)C(CC)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine?
The InChIKey is BIKGKCJMZDOCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N5/c1-3-5-9(17)10(4-2)20-6-7-21-11(8-20)18-19-12(21)13(14,15)16/h9-10H,3-8,17H2,1-2H3.
What are the key properties of 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine?
3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine has a molecular weight of 305.35 g/mol, XLogP of 2.02, 5 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]heptan-4-amine is sourced from PubChem (CID 64575337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).