2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine

C17H21FN8 — CID 165415168

IUPAC2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
SMILESCc1ncc(C)n2nc(/C=C/c3nc(N4CCC[C@H]4CF)nn3C)nc12
InChIInChI=1S/C17H21FN8/c1-11-10-19-12(2)16-20-14(22-26(11)16)6-7-15-21-17(23-24(15)3)25-8-4-5-13(25)9-18/h6-7,10,13H,4-5,8-9H2,1-3H3/b7-6+/t13-/m0/s1
InChIKeyQELYHKWOOBQHCL-YBJDMEARSA-N
MW356.41 g/mol
LogP1.98
Rot. Bonds4

About 2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine

2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine (PubChem CID 165415168) has the molecular formula C17H21FN8 and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
PubChem CID165415168
Molecular FormulaC17H21FN8
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Name2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
SMILESCc1ncc(C)n2nc(/C=C/c3nc(N4CCC[C@H]4CF)nn3C)nc12
InChIInChI=1S/C17H21FN8/c1-11-10-19-12(2)16-20-14(22-26(11)16)6-7-15-21-17(23-24(15)3)25-8-4-5-13(25)9-18/h6-7,10,13H,4-5,8-9H2,1-3H3/b7-6+/t13-/m0/s1
InChIKeyQELYHKWOOBQHCL-YBJDMEARSA-N
XLogP1.98
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine?
The IUPAC name of 2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine (CID 165415168) is 2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine.
What is the SMILES notation for 2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine?
The canonical SMILES for 2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine is Cc1ncc(C)n2nc(/C=C/c3nc(N4CCC[C@H]4CF)nn3C)nc12.
What is the InChIKey of 2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine?
The InChIKey is QELYHKWOOBQHCL-YBJDMEARSA-N. The full InChI is InChI=1S/C17H21FN8/c1-11-10-19-12(2)16-20-14(22-26(11)16)6-7-15-21-17(23-24(15)3)25-8-4-5-13(25)9-18/h6-7,10,13H,4-5,8-9H2,1-3H3/b7-6+/t13-/m0/s1.
What are the key properties of 2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine?
2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine has a molecular weight of 356.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine is sourced from PubChem (CID 165415168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).