[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C14H17F3N4O — CID 98354757

IUPAC[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)13-19-18-11-7-20(3-4-21(11)13)12(22)10-6-8-1-2-9(10)5-8/h8-10H,1-7H2/t8-,9-,10-/m0/s1
InChIKeyDTCGKHNYWHBUIS-GUBZILKMSA-N
MW314.31 g/mol
LogP2.08
Rot. Bonds1

About [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 98354757) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID98354757
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)13-19-18-11-7-20(3-4-21(11)13)12(22)10-6-8-1-2-9(10)5-8/h8-10H,1-7H2/t8-,9-,10-/m0/s1
InChIKeyDTCGKHNYWHBUIS-GUBZILKMSA-N
XLogP2.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 98354757) is [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is DTCGKHNYWHBUIS-GUBZILKMSA-N. The full InChI is InChI=1S/C14H17F3N4O/c15-14(16,17)13-19-18-11-7-20(3-4-21(11)13)12(22)10-6-8-1-2-9(10)5-8/h8-10H,1-7H2/t8-,9-,10-/m0/s1.
What are the key properties of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 314.31 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 98354757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).