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

C13H22F3N5 — CID 64574771

IUPACN-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine
SMILESCCNC(CC)C(C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H22F3N5/c1-4-10(17-5-2)9(3)20-6-7-21-11(8-20)18-19-12(21)13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeyZIMDBLDGGGFILS-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.89
Rot. Bonds5

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

N-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine (PubChem CID 64574771) has the molecular formula C13H22F3N5 and a molecular weight of 305.35 g/mol. Its IUPAC name is N-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine.

Molecular Properties

Compound NameN-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine
PubChem CID64574771
Molecular FormulaC13H22F3N5
Molecular Weight305.35 g/mol
Exact Mass305.18
IUPAC NameN-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine
SMILESCCNC(CC)C(C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H22F3N5/c1-4-10(17-5-2)9(3)20-6-7-21-11(8-20)18-19-12(21)13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeyZIMDBLDGGGFILS-UHFFFAOYSA-N
XLogP1.89
TPSA45.98 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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine?
The IUPAC name of N-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine (CID 64574771) is N-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine.
What is the SMILES notation for N-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine?
The canonical SMILES for N-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine is CCNC(CC)C(C)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of N-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine?
The InChIKey is ZIMDBLDGGGFILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N5/c1-4-10(17-5-2)9(3)20-6-7-21-11(8-20)18-19-12(21)13(14,15)16/h9-10,17H,4-8H2,1-3H3.
What are the key properties of N-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine?
N-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine has a molecular weight of 305.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine is sourced from PubChem (CID 64574771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).