ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium

C23H29N5O5P+ — CID 158522568

IUPACethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium
SMILESCCO.CCO[P+](=O)Cc1ccc(-c2noc(-c3ccc4c(c3)nnn4CC(C)(C)O)n2)cc1
InChIInChI=1S/C21H23N5O4P.C2H6O/c1-4-29-31(28)12-14-5-7-15(8-6-14)19-22-20(30-24-19)16-9-10-18-17(11-16)23-25-26(18)13-21(2,3)27;1-2-3/h5-11,27H,4,12-13H2,1-3H3;3H,2H2,1H3/q+1;
InChIKeyPZBVYANABLLGKV-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.20
Rot. Bonds8

About ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium

ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium (PubChem CID 158522568) has the molecular formula C23H29N5O5P+ and a molecular weight of 486.49 g/mol. Its IUPAC name is ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium.

Molecular Properties

Compound Nameethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium
PubChem CID158522568
Molecular FormulaC23H29N5O5P+
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Nameethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium
SMILESCCO.CCO[P+](=O)Cc1ccc(-c2noc(-c3ccc4c(c3)nnn4CC(C)(C)O)n2)cc1
InChIInChI=1S/C21H23N5O4P.C2H6O/c1-4-29-31(28)12-14-5-7-15(8-6-14)19-22-20(30-24-19)16-9-10-18-17(11-16)23-25-26(18)13-21(2,3)27;1-2-3/h5-11,27H,4,12-13H2,1-3H3;3H,2H2,1H3/q+1;
InChIKeyPZBVYANABLLGKV-UHFFFAOYSA-N
XLogP4.20
TPSA136.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole
CID 158805395
3-(1-propylbenzotriazol-5-yl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 53095322
5-(2-bromophenyl)-3-(1-propylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53095306
N-[4-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 53095225
3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53121404
5-(3,4-dimethoxyphenyl)-3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172625
[5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol
CID 170026869
3-[5-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53121516
2-[5-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
CID 53179931
5-(5-nitrofuran-2-yl)-3-(1-propylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53095311
2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
CID 53179946
5-(3H-benzimidazol-5-yl)-3-(1-tert-butylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 175923429

Frequently Asked Questions

What is the IUPAC name of ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium?
The IUPAC name of ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium (CID 158522568) is ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium.
What is the SMILES notation for ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium?
The canonical SMILES for ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium is CCO.CCO[P+](=O)Cc1ccc(-c2noc(-c3ccc4c(c3)nnn4CC(C)(C)O)n2)cc1.
What is the InChIKey of ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium?
The InChIKey is PZBVYANABLLGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4P.C2H6O/c1-4-29-31(28)12-14-5-7-15(8-6-14)19-22-20(30-24-19)16-9-10-18-17(11-16)23-25-26(18)13-21(2,3)27;1-2-3/h5-11,27H,4,12-13H2,1-3H3;3H,2H2,1H3/q+1;.
What are the key properties of ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium?
ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium has a molecular weight of 486.49 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium is sourced from PubChem (CID 158522568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).