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

C12H20F3N5 — CID 64575718

IUPACN-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine
SMILESCCNC(C)C(C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5/c1-4-16-8(2)9(3)19-5-6-20-10(7-19)17-18-11(20)12(13,14)15/h8-9,16H,4-7H2,1-3H3
InChIKeyVSZYEDVQQMIEGX-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.50
Rot. Bonds4

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

N-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine (PubChem CID 64575718) has the molecular formula C12H20F3N5 and a molecular weight of 291.32 g/mol. Its IUPAC name is N-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine
PubChem CID64575718
Molecular FormulaC12H20F3N5
Molecular Weight291.32 g/mol
Exact Mass291.17
IUPAC NameN-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine
SMILESCCNC(C)C(C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5/c1-4-16-8(2)9(3)19-5-6-20-10(7-19)17-18-11(20)12(13,14)15/h8-9,16H,4-7H2,1-3H3
InChIKeyVSZYEDVQQMIEGX-UHFFFAOYSA-N
XLogP1.50
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine?
The IUPAC name of N-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine (CID 64575718) is N-ethyl-3-[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-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine?
The canonical SMILES for N-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine is CCNC(C)C(C)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of N-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine?
The InChIKey is VSZYEDVQQMIEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5/c1-4-16-8(2)9(3)19-5-6-20-10(7-19)17-18-11(20)12(13,14)15/h8-9,16H,4-7H2,1-3H3.
What are the key properties of N-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine?
N-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine has a molecular weight of 291.32 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-amine is sourced from PubChem (CID 64575718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).