[4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate

C20H21N4O6P — CID 135949567

IUPAC[4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate
SMILESCCc1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)c(C)cn3C)c(O)cc1OP(=O)(O)O
InChIInChI=1S/C20H21N4O6P/c1-4-12-7-15(17(25)9-18(12)30-31(27,28)29)19-21-22-20(26)24(19)13-5-6-16-14(8-13)11(2)10-23(16)3/h5-10,25H,4H2,1-3H3,(H,22,26)(H2,27,28,29)
InChIKeyBALPIGOECICYSD-UHFFFAOYSA-N
MW444.38 g/mol
LogP2.77
Rot. Bonds5

About [4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate

[4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate (PubChem CID 135949567) has the molecular formula C20H21N4O6P and a molecular weight of 444.38 g/mol. Its IUPAC name is [4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate
PubChem CID135949567
Molecular FormulaC20H21N4O6P
Molecular Weight444.38 g/mol
Exact Mass444.12
IUPAC Name[4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate
SMILESCCc1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)c(C)cn3C)c(O)cc1OP(=O)(O)O
InChIInChI=1S/C20H21N4O6P/c1-4-12-7-15(17(25)9-18(12)30-31(27,28)29)19-21-22-20(26)24(19)13-5-6-16-14(8-13)11(2)10-23(16)3/h5-10,25H,4H2,1-3H3,(H,22,26)(H2,27,28,29)
InChIKeyBALPIGOECICYSD-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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 [4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate?
The IUPAC name of [4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate (CID 135949567) is [4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate?
The canonical SMILES for [4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate is CCc1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)c(C)cn3C)c(O)cc1OP(=O)(O)O.
What is the InChIKey of [4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate?
The InChIKey is BALPIGOECICYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N4O6P/c1-4-12-7-15(17(25)9-18(12)30-31(27,28)29)19-21-22-20(26)24(19)13-5-6-16-14(8-13)11(2)10-23(16)3/h5-10,25H,4H2,1-3H3,(H,22,26)(H2,27,28,29).
What are the key properties of [4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate?
[4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 444.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 135949567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).