3-[[3-[(3R,5R)-5-(4-chlorophenyl)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

C19H23ClN6O3 — CID 155883531

IUPAC3-[[3-[(3R,5R)-5-(4-chlorophenyl)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
SMILESCC1CNN2NCN(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C(=O)C12
InChIInChI=1S/C19H23ClN6O3/c1-11-7-21-26-17(11)19(27)25(10-22-26)8-16-23-18(24-29-16)13-6-15(28-9-13)12-2-4-14(20)5-3-12/h2-5,11,13,15,17,21-22H,6-10H2,1H3/t11?,13-,15+,17?/m0/s1
InChIKeyBZRCYPTVZNQYCX-HVMOVGKKSA-N
MW418.89 g/mol
LogP1.60
Rot. Bonds4

About 3-[[3-[(3R,5R)-5-(4-chlorophenyl)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

3-[[3-[(3R,5R)-5-(4-chlorophenyl)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 155883531) has the molecular formula C19H23ClN6O3 and a molecular weight of 418.89 g/mol. Its IUPAC name is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)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 Name3-[[3-[(3R,5R)-5-(4-chlorophenyl)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 CID155883531
Molecular FormulaC19H23ClN6O3
Molecular Weight418.89 g/mol
Exact Mass418.15
IUPAC Name3-[[3-[(3R,5R)-5-(4-chlorophenyl)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
SMILESCC1CNN2NCN(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C(=O)C12
InChIInChI=1S/C19H23ClN6O3/c1-11-7-21-26-17(11)19(27)25(10-22-26)8-16-23-18(24-29-16)13-6-15(28-9-13)12-2-4-14(20)5-3-12/h2-5,11,13,15,17,21-22H,6-10H2,1H3/t11?,13-,15+,17?/m0/s1
InChIKeyBZRCYPTVZNQYCX-HVMOVGKKSA-N
XLogP1.60
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[(3R,5R)-5-(4-chlorophenyl)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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Related Compounds

US10710994, Example 83
CID 139494963
US10710994, Example 3
CID 155883528
US10710994, Example 66
CID 155883535
US10710994, Example 127
CID 155883556
US10710994, Example 143
CID 155883560
US10710994, Example 145
CID 155883561
US10710994, Example 4
CID 155883529
US10710994, Example 9
CID 139486476
US10710994, Example 73
CID 139486483
US10710994, Example 111
CID 139486488
US10710994, Example 128
CID 139486552
US10710994, Example 100
CID 139486634

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)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 3-[[3-[(3R,5R)-5-(4-chlorophenyl)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 155883531) is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)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 3-[[3-[(3R,5R)-5-(4-chlorophenyl)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 3-[[3-[(3R,5R)-5-(4-chlorophenyl)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 CC1CNN2NCN(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)C(=O)C12.
What is the InChIKey of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)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 BZRCYPTVZNQYCX-HVMOVGKKSA-N. The full InChI is InChI=1S/C19H23ClN6O3/c1-11-7-21-26-17(11)19(27)25(10-22-26)8-16-23-18(24-29-16)13-6-15(28-9-13)12-2-4-14(20)5-3-12/h2-5,11,13,15,17,21-22H,6-10H2,1H3/t11?,13-,15+,17?/m0/s1.
What are the key properties of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)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?
3-[[3-[(3R,5R)-5-(4-chlorophenyl)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 418.89 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)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 155883531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).