(6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine

C12H12FN5S — CID 90455840

IUPAC(6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCSC1=N[C@@H](C)Cn2c1nnc2-c1ccc(F)cn1
InChIInChI=1S/C12H12FN5S/c1-7-6-18-10(9-4-3-8(13)5-14-9)16-17-11(18)12(15-7)19-2/h3-5,7H,6H2,1-2H3/t7-/m0/s1
InChIKeyJEPPFMPBJNHFDA-ZETCQYMHSA-N
MW277.33 g/mol
LogP1.99
Rot. Bonds1

About (6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine

(6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 90455840) has the molecular formula C12H12FN5S and a molecular weight of 277.33 g/mol. Its IUPAC name is (6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name(6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID90455840
Molecular FormulaC12H12FN5S
Molecular Weight277.33 g/mol
Exact Mass277.08
IUPAC Name(6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCSC1=N[C@@H](C)Cn2c1nnc2-c1ccc(F)cn1
InChIInChI=1S/C12H12FN5S/c1-7-6-18-10(9-4-3-8(13)5-14-9)16-17-11(18)12(15-7)19-2/h3-5,7H,6H2,1-2H3/t7-/m0/s1
InChIKeyJEPPFMPBJNHFDA-ZETCQYMHSA-N
XLogP1.99
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of (6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 90455840) is (6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for (6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for (6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine is CSC1=N[C@@H](C)Cn2c1nnc2-c1ccc(F)cn1.
What is the InChIKey of (6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is JEPPFMPBJNHFDA-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12FN5S/c1-7-6-18-10(9-4-3-8(13)5-14-9)16-17-11(18)12(15-7)19-2/h3-5,7H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of (6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine?
(6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 277.33 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(5-fluoro-2-pyridinyl)-6-methyl-8-methylsulfanyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 90455840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).