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

C11H18F3N5S — CID 64575700

IUPAC4-methylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
SMILESCSCCC(CN)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H18F3N5S/c1-20-5-2-8(6-15)18-3-4-19-9(7-18)16-17-10(19)11(12,13)14/h8H,2-7,15H2,1H3
InChIKeyUKBVLCZIHSBVPN-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.19
Rot. Bonds5

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

4-methylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine (PubChem CID 64575700) has the molecular formula C11H18F3N5S and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
PubChem CID64575700
Molecular FormulaC11H18F3N5S
Molecular Weight309.36 g/mol
Exact Mass309.12
IUPAC Name4-methylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
SMILESCSCCC(CN)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H18F3N5S/c1-20-5-2-8(6-15)18-3-4-19-9(7-18)16-17-10(19)11(12,13)14/h8H,2-7,15H2,1H3
InChIKeyUKBVLCZIHSBVPN-UHFFFAOYSA-N
XLogP1.19
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-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-methylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine (CID 64575700) is 4-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine is CSCCC(CN)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4-methylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The InChIKey is UKBVLCZIHSBVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5S/c1-20-5-2-8(6-15)18-3-4-19-9(7-18)16-17-10(19)11(12,13)14/h8H,2-7,15H2,1H3.
What are the key properties of 4-methylsulfanyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
4-methylsulfanyl-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 309.36 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-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 64575700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).