2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one

C19H24FN7O3 — CID 155883528

IUPAC2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CNN2NC(N)N(Cc3nc([C@@H]4CO[C@@H](c5ccc(F)cc5)C4)no3)C(=O)C12
InChIInChI=1S/C19H24FN7O3/c1-10-7-22-27-16(10)18(28)26(19(21)24-27)8-15-23-17(25-30-15)12-6-14(29-9-12)11-2-4-13(20)5-3-11/h2-5,10,12,14,16,19,22,24H,6-9,21H2,1H3/t10?,12-,14+,16?,19?/m0/s1
InChIKeyIFLWAVUFYNJRBT-TYHWYKFUSA-N
MW417.45 g/mol
LogP0.37
Rot. Bonds4

About 2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one

2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one (PubChem CID 155883528) has the molecular formula C19H24FN7O3 and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one
PubChem CID155883528
Molecular FormulaC19H24FN7O3
Molecular Weight417.45 g/mol
Exact Mass417.19
IUPAC Name2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CNN2NC(N)N(Cc3nc([C@@H]4CO[C@@H](c5ccc(F)cc5)C4)no3)C(=O)C12
InChIInChI=1S/C19H24FN7O3/c1-10-7-22-27-16(10)18(28)26(19(21)24-27)8-15-23-17(25-30-15)12-6-14(29-9-12)11-2-4-13(20)5-3-11/h2-5,10,12,14,16,19,22,24H,6-9,21H2,1H3/t10?,12-,14+,16?,19?/m0/s1
InChIKeyIFLWAVUFYNJRBT-TYHWYKFUSA-N
XLogP0.37
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one (CID 155883528) is 2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one is CC1CNN2NC(N)N(Cc3nc([C@@H]4CO[C@@H](c5ccc(F)cc5)C4)no3)C(=O)C12.
What is the InChIKey of 2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is IFLWAVUFYNJRBT-TYHWYKFUSA-N. The full InChI is InChI=1S/C19H24FN7O3/c1-10-7-22-27-16(10)18(28)26(19(21)24-27)8-15-23-17(25-30-15)12-6-14(29-9-12)11-2-4-13(20)5-3-11/h2-5,10,12,14,16,19,22,24H,6-9,21H2,1H3/t10?,12-,14+,16?,19?/m0/s1.
What are the key properties of 2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one?
2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 417.45 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2,4a,5,6,7-hexahydropyrazolo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155883528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).