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

C11H16F3N5OS — CID 64574829

IUPAC(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5OS/c1-21-5-2-7(15)9(20)18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7H,2-6,15H2,1H3/t7-/m0/s1
InChIKeyKGCNOMLRFWGMMS-ZETCQYMHSA-N
MW323.34 g/mol
LogP0.72
Rot. Bonds4

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

(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 64574829) has the molecular formula C11H16F3N5OS and a molecular weight of 323.34 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
PubChem CID64574829
Molecular FormulaC11H16F3N5OS
Molecular Weight323.34 g/mol
Exact Mass323.10
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5OS/c1-21-5-2-7(15)9(20)18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7H,2-6,15H2,1H3/t7-/m0/s1
InChIKeyKGCNOMLRFWGMMS-ZETCQYMHSA-N
XLogP0.72
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 64574829) is (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is CSCC[C@H](N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The InChIKey is KGCNOMLRFWGMMS-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16F3N5OS/c1-21-5-2-7(15)9(20)18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7H,2-6,15H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 323.34 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 64574829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).