3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one

C20H18ClN7O2 — CID 166633834

IUPAC3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESCc1cnn2ncn(Cc3nc(C4[C@H]5CN(c6cccc(Cl)c6)C[C@@H]45)no3)c(=O)c12
InChIInChI=1S/C20H18ClN7O2/c1-11-6-22-28-18(11)20(29)27(10-23-28)9-16-24-19(25-30-16)17-14-7-26(8-15(14)17)13-4-2-3-12(21)5-13/h2-6,10,14-15,17H,7-9H2,1H3/t14-,15+,17?
InChIKeyGICRQNOMWGDHAQ-FKEKPDDDSA-N
MW423.86 g/mol
LogP2.13
Rot. Bonds4

About 3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one

3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one (PubChem CID 166633834) has the molecular formula C20H18ClN7O2 and a molecular weight of 423.86 g/mol. Its IUPAC name is 3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one
PubChem CID166633834
Molecular FormulaC20H18ClN7O2
Molecular Weight423.86 g/mol
Exact Mass423.12
IUPAC Name3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESCc1cnn2ncn(Cc3nc(C4[C@H]5CN(c6cccc(Cl)c6)C[C@@H]45)no3)c(=O)c12
InChIInChI=1S/C20H18ClN7O2/c1-11-6-22-28-18(11)20(29)27(10-23-28)9-16-24-19(25-30-16)17-14-7-26(8-15(14)17)13-4-2-3-12(21)5-13/h2-6,10,14-15,17H,7-9H2,1H3/t14-,15+,17?
InChIKeyGICRQNOMWGDHAQ-FKEKPDDDSA-N
XLogP2.13
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one (CID 166633834) is 3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one is Cc1cnn2ncn(Cc3nc(C4[C@H]5CN(c6cccc(Cl)c6)C[C@@H]45)no3)c(=O)c12.
What is the InChIKey of 3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is GICRQNOMWGDHAQ-FKEKPDDDSA-N. The full InChI is InChI=1S/C20H18ClN7O2/c1-11-6-22-28-18(11)20(29)27(10-23-28)9-16-24-19(25-30-16)17-14-7-26(8-15(14)17)13-4-2-3-12(21)5-13/h2-6,10,14-15,17H,7-9H2,1H3/t14-,15+,17?.
What are the key properties of 3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one?
3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 423.86 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1R,5S)-3-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 166633834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).