4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol

C18H29N4O3Si+ — CID 153483574

IUPAC4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol
SMILESC[Si](C)(C)CCOC[n+]1[nH]c(-c2ccc(O)cc2)nc1N1CCOCC1
InChIInChI=1S/C18H28N4O3Si/c1-26(2,3)13-12-25-14-22-18(21-8-10-24-11-9-21)19-17(20-22)15-4-6-16(23)7-5-15/h4-7H,8-14H2,1-3H3,(H,20,23)/p+1
InChIKeyQJXZFANVSNJTIO-UHFFFAOYSA-O
MW377.54 g/mol
LogP2.22
Rot. Bonds7

About 4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol

4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol (PubChem CID 153483574) has the molecular formula C18H29N4O3Si+ and a molecular weight of 377.54 g/mol. Its IUPAC name is 4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol.

Molecular Properties

Compound Name4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol
PubChem CID153483574
Molecular FormulaC18H29N4O3Si+
Molecular Weight377.54 g/mol
Exact Mass377.20
IUPAC Name4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol
SMILESC[Si](C)(C)CCOC[n+]1[nH]c(-c2ccc(O)cc2)nc1N1CCOCC1
InChIInChI=1S/C18H28N4O3Si/c1-26(2,3)13-12-25-14-22-18(21-8-10-24-11-9-21)19-17(20-22)15-4-6-16(23)7-5-15/h4-7H,8-14H2,1-3H3,(H,20,23)/p+1
InChIKeyQJXZFANVSNJTIO-UHFFFAOYSA-O
XLogP2.22
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-bromophenyl)-3-phenyl-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane
CID 140774780
trimethyl-[2-[(2-morpholin-4-ylbenzimidazol-1-yl)methoxy]ethyl]silane
CID 156708125
3-(4-hydroxyphenyl)-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 168874537
5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
CID 726039
4-(7-trimethylsilylheptoxy)phenol
CID 169298048
2-[4-(4-hydroxyphenyl)-2-morpholin-4-yl-1,3-thiazol-5-yl]ethene-1,1,2-tricarbonitrile
CID 15425581
4-[4-(morpholin-4-ylmethyl)phenyl]phenol
CID 39226445
trimethyl-[2-[[5-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]benzimidazol-1-yl]methoxy]ethyl]silane
CID 58137160
4-[5-[5-methyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol
CID 137154484
4-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-fluorophenol
CID 153483547
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-5-(4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 140810918
2-[[3-(3-chlorophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane
CID 175867784

Frequently Asked Questions

What is the IUPAC name of 4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol?
The IUPAC name of 4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol (CID 153483574) is 4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol.
What is the SMILES notation for 4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol?
The canonical SMILES for 4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol is C[Si](C)(C)CCOC[n+]1[nH]c(-c2ccc(O)cc2)nc1N1CCOCC1.
What is the InChIKey of 4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol?
The InChIKey is QJXZFANVSNJTIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N4O3Si/c1-26(2,3)13-12-25-14-22-18(21-8-10-24-11-9-21)19-17(20-22)15-4-6-16(23)7-5-15/h4-7H,8-14H2,1-3H3,(H,20,23)/p+1.
What are the key properties of 4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol?
4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol has a molecular weight of 377.54 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-morpholin-4-yl-2-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazol-2-ium-5-yl]phenol is sourced from PubChem (CID 153483574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).