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

C12H20F3N5S — CID 116504145

IUPAC4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
SMILESCCSCCC(CN)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5S/c1-2-21-6-3-9(7-16)19-4-5-20-10(8-19)17-18-11(20)12(13,14)15/h9H,2-8,16H2,1H3
InChIKeyDJCJBNIJIZLHSF-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.58
Rot. Bonds6

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

4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine (PubChem CID 116504145) has the molecular formula C12H20F3N5S and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
PubChem CID116504145
Molecular FormulaC12H20F3N5S
Molecular Weight323.39 g/mol
Exact Mass323.14
IUPAC Name4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
SMILESCCSCCC(CN)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5S/c1-2-21-6-3-9(7-16)19-4-5-20-10(8-19)17-18-11(20)12(13,14)15/h9H,2-8,16H2,1H3
InChIKeyDJCJBNIJIZLHSF-UHFFFAOYSA-N
XLogP1.58
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The IUPAC name of 4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine (CID 116504145) is 4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine.
What is the SMILES notation for 4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The canonical SMILES for 4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine is CCSCCC(CN)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The InChIKey is DJCJBNIJIZLHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5S/c1-2-21-6-3-9(7-16)19-4-5-20-10(8-19)17-18-11(20)12(13,14)15/h9H,2-8,16H2,1H3.
What are the key properties of 4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine has a molecular weight of 323.39 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine is sourced from PubChem (CID 116504145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).