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

C20H21N4O6P — CID 135565962

IUPAC[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1OP(=O)(O)O
InChIInChI=1S/C20H21N4O6P/c1-11(2)14-9-15(17(25)10-18(14)30-31(27,28)29)19-21-22-20(26)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25H,1-3H3,(H,22,26)(H2,27,28,29)
InChIKeyJNWFIPVDEINBAI-UHFFFAOYSA-N
MW444.38 g/mol
LogP3.02
Rot. Bonds5

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

[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate (PubChem CID 135565962) has the molecular formula C20H21N4O6P and a molecular weight of 444.38 g/mol. Its IUPAC name is [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
PubChem CID135565962
Molecular FormulaC20H21N4O6P
Molecular Weight444.38 g/mol
Exact Mass444.12
IUPAC Name[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1OP(=O)(O)O
InChIInChI=1S/C20H21N4O6P/c1-11(2)14-9-15(17(25)10-18(14)30-31(27,28)29)19-21-22-20(26)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25H,1-3H3,(H,22,26)(H2,27,28,29)
InChIKeyJNWFIPVDEINBAI-UHFFFAOYSA-N
XLogP3.02
TPSA142.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate?
The IUPAC name of [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate (CID 135565962) is [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate.
What is the SMILES notation for [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate?
The canonical SMILES for [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1OP(=O)(O)O.
What is the InChIKey of [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate?
The InChIKey is JNWFIPVDEINBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N4O6P/c1-11(2)14-9-15(17(25)10-18(14)30-31(27,28)29)19-21-22-20(26)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25H,1-3H3,(H,22,26)(H2,27,28,29).
What are the key properties of [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate?
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate has a molecular weight of 444.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate is sourced from PubChem (CID 135565962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).