(5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

C14H17N3O5 — CID 139191961

IUPAC(5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESC[C@H]1n2c(=O)n(-c3ccccc3)c(=O)n2C[C@@H](O)[C@@]1(O)CO
InChIInChI=1S/C14H17N3O5/c1-9-14(22,8-18)11(19)7-15-12(20)16(13(21)17(9)15)10-5-3-2-4-6-10/h2-6,9,11,18-19,22H,7-8H2,1H3/t9-,11-,14-/m1/s1
InChIKeyQAZDSGRDPOJGNR-GLXFQSAKSA-N
MW307.31 g/mol
LogP-1.54
Rot. Bonds2

About (5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

(5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 139191961) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is (5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name(5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID139191961
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name(5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESC[C@H]1n2c(=O)n(-c3ccccc3)c(=O)n2C[C@@H](O)[C@@]1(O)CO
InChIInChI=1S/C14H17N3O5/c1-9-14(22,8-18)11(19)7-15-12(20)16(13(21)17(9)15)10-5-3-2-4-6-10/h2-6,9,11,18-19,22H,7-8H2,1H3/t9-,11-,14-/m1/s1
InChIKeyQAZDSGRDPOJGNR-GLXFQSAKSA-N
XLogP-1.54
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione with MolForge

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Related Compounds

(5R,6S)-6-[dimethyl(phenyl)silyl]-5-methyl-2-phenyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 102472373
(5S)-1,3-dioxo-2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
CID 171983529
(10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
CID 16705640
ethyl (2R,3S,5R)-8,10-dioxo-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-2-carboxylate
CID 56925303
(1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98163811
2-(4-chlorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
CID 13093977
(2S)-2-[(2R,4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-9-phenyl-4-oxa-1,7,9-triazatricyclo[5.3.0.03,5]decane-8,10-dione
CID 164683105
(1S,10S)-13-hydroxy-13-(4-methylphenyl)-6-phenyl-4,6,8-triazahexacyclo[7.5.0.02,14.03,11.04,8.010,12]tetradecane-5,7-dione
CID 166637036
10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4249005
(1S,10R)-10-(2-hydroxy-3-methoxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639273
(1S,2S,4R,5R,7S,8R,9R,10S,11S,12S)-4-bromo-5-hydroxy-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadecane-14,16-dione
CID 125035473
(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of (5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 139191961) is (5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for (5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for (5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is C[C@H]1n2c(=O)n(-c3ccccc3)c(=O)n2C[C@@H](O)[C@@]1(O)CO.
What is the InChIKey of (5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is QAZDSGRDPOJGNR-GLXFQSAKSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-9-14(22,8-18)11(19)7-15-12(20)16(13(21)17(9)15)10-5-3-2-4-6-10/h2-6,9,11,18-19,22H,7-8H2,1H3/t9-,11-,14-/m1/s1.
What are the key properties of (5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
(5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 307.31 g/mol, XLogP of -1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 139191961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).