3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one

C21H25N5O3 — CID 136606528

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2Cc2ccc(C=NN(C)C)cc2)c(O)cc1O
InChIInChI=1S/C21H25N5O3/c1-13(2)16-9-17(19(28)10-18(16)27)20-23-24-21(29)26(20)12-15-7-5-14(6-8-15)11-22-25(3)4/h5-11,13,27-28H,12H2,1-4H3,(H,24,29)
InChIKeyAYIZABVKEXTDEW-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.72
Rot. Bonds6

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 136606528) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID136606528
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2Cc2ccc(C=NN(C)C)cc2)c(O)cc1O
InChIInChI=1S/C21H25N5O3/c1-13(2)16-9-17(19(28)10-18(16)27)20-23-24-21(29)26(20)12-15-7-5-14(6-8-15)11-22-25(3)4/h5-11,13,27-28H,12H2,1-4H3,(H,24,29)
InChIKeyAYIZABVKEXTDEW-UHFFFAOYSA-N
XLogP2.72
TPSA106.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one (CID 136606528) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2Cc2ccc(C=NN(C)C)cc2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is AYIZABVKEXTDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13(2)16-9-17(19(28)10-18(16)27)20-23-24-21(29)26(20)12-15-7-5-14(6-8-15)11-22-25(3)4/h5-11,13,27-28H,12H2,1-4H3,(H,24,29).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 395.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[(dimethylhydrazinylidene)methyl]phenyl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 136606528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).