[4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate

C20H22N3O6P — CID 135949547

IUPAC[4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)CCC3)c(O)cc1OP(=O)(O)O
InChIInChI=1S/C20H22N3O6P/c1-11(2)15-9-16(17(24)10-18(15)29-30(26,27)28)19-21-22-20(25)23(19)14-7-6-12-4-3-5-13(12)8-14/h6-11,24H,3-5H2,1-2H3,(H,22,25)(H2,26,27,28)
InChIKeyBYPDYJHVTIARDI-UHFFFAOYSA-N
MW431.39 g/mol
LogP3.02
Rot. Bonds5

About [4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate

[4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate (PubChem CID 135949547) has the molecular formula C20H22N3O6P and a molecular weight of 431.39 g/mol. Its IUPAC name is [4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate
PubChem CID135949547
Molecular FormulaC20H22N3O6P
Molecular Weight431.39 g/mol
Exact Mass431.12
IUPAC Name[4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)CCC3)c(O)cc1OP(=O)(O)O
InChIInChI=1S/C20H22N3O6P/c1-11(2)15-9-16(17(24)10-18(15)29-30(26,27)28)19-21-22-20(25)23(19)14-7-6-12-4-3-5-13(12)8-14/h6-11,24H,3-5H2,1-2H3,(H,22,25)(H2,26,27,28)
InChIKeyBYPDYJHVTIARDI-UHFFFAOYSA-N
XLogP3.02
TPSA137.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135475931
3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one
CID 135520450
5-(2,4-Dihydroxy-5-isopropylphenyl)-4-[4-(4-methylpiperazin-1-ylmethyl)phenyl]-2,4-dihydro-[1,2,4]triazol-3-one
CID 135907042
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one
CID 135906981
3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 135487465
3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135399734
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 135869620
3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-[2-(methoxymethoxy)-2,3-dihydro-1H-inden-5-yl]-1H-1,2,4-triazol-5-one
CID 135955806
3-[5-[1-(4-fluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one
CID 135955807
3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione
CID 135955808
3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one
CID 135955885
3-[5-[(2R)-1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one
CID 136160925

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate?
The IUPAC name of [4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate (CID 135949547) is [4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate?
The canonical SMILES for [4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)CCC3)c(O)cc1OP(=O)(O)O.
What is the InChIKey of [4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate?
The InChIKey is BYPDYJHVTIARDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3O6P/c1-11(2)15-9-16(17(24)10-18(15)29-30(26,27)28)19-21-22-20(25)23(19)14-7-6-12-4-3-5-13(12)8-14/h6-11,24H,3-5H2,1-2H3,(H,22,25)(H2,26,27,28).
What are the key properties of [4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate?
[4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate has a molecular weight of 431.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,3-dihydro-1H-inden-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate is sourced from PubChem (CID 135949547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).