2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium

C46H76N11O6+ — CID 158472327

IUPAC2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium
SMILESCC(C)OCCc1ccccc1.CC(C)OC[n+]1cnc[nH]1.CC(C)OCc1ccncc1.CC(C)OCc1cnc[nH]1.CC(C)OCc1cnc[nH]1.CC(C)OCc1ncn[nH]1
InChIInChI=1S/C11H16O.C9H13NO.2C7H12N2O.2C6H11N3O/c1-10(2)12-9-8-11-6-4-3-5-7-11;1-8(2)11-7-9-3-5-10-6-4-9;2*1-6(2)10-4-7-3-8-5-9-7;1-6(2)10-5-9-4-7-3-8-9;1-5(2)10-3-6-7-4-8-9-6/h3-7,10H,8-9H2,1-2H3;3-6,8H,7H2,1-2H3;2*3,5-6H,4H2,1-2H3,(H,8,9);3-4,6H,5H2,1-2H3;4-5H,3H2,1-2H3,(H,7,8,9)/p+1
InChIKeyPXPPQTBBLDIKLV-UHFFFAOYSA-O
MW879.18 g/mol
LogP8.14
Rot. Bonds19

About 2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium

2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium (PubChem CID 158472327) has the molecular formula C46H76N11O6+ and a molecular weight of 879.18 g/mol. Its IUPAC name is 2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium.

Molecular Properties

Compound Name2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium
PubChem CID158472327
Molecular FormulaC46H76N11O6+
Molecular Weight879.18 g/mol
Exact Mass878.60
IUPAC Name2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium
SMILESCC(C)OCCc1ccccc1.CC(C)OC[n+]1cnc[nH]1.CC(C)OCc1ccncc1.CC(C)OCc1cnc[nH]1.CC(C)OCc1cnc[nH]1.CC(C)OCc1ncn[nH]1
InChIInChI=1S/C11H16O.C9H13NO.2C7H12N2O.2C6H11N3O/c1-10(2)12-9-8-11-6-4-3-5-7-11;1-8(2)11-7-9-3-5-10-6-4-9;2*1-6(2)10-4-7-3-8-5-9-7;1-6(2)10-5-9-4-7-3-8-9;1-5(2)10-3-6-7-4-8-9-6/h3-7,10H,8-9H2,1-2H3;3-6,8H,7H2,1-2H3;2*3,5-6H,4H2,1-2H3,(H,8,9);3-4,6H,5H2,1-2H3;4-5H,3H2,1-2H3,(H,7,8,9)/p+1
InChIKeyPXPPQTBBLDIKLV-UHFFFAOYSA-O
XLogP8.14
TPSA199.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.18
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium 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

N-(1H-indol-3-yl)-7,7-dimethyl-2-(1H-pyrazol-4-yl)-5H-furo[3,4-d]pyrimidin-4-amine
CID 127028337
2-[(4-fluorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 45101371
2-[(4-fluorophenyl)-[(3R)-oxolan-3-yl]oxymethyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58494359
2-[(4-fluorophenyl)-(2-pyrrolidin-1-ylethoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58494438
2-[(4-fluorophenyl)-(oxolan-3-yloxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 66985036
2-[3-(dipropylamino)propoxy-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 70927355
2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 70927368
[(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate
CID 90981959
3-[5-[ethoxy(phenyl)methyl]-1H-pyrazol-3-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 135981847
4-(1H-imidazol-2-yl)-5-[5-(phenylmethoxymethyl)-1H-pyrrol-3-yl]-2H-triazole
CID 136652172
3-(1H-imidazol-2-yl)-4-piperazin-1-yl-2-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)-1,3-oxazole
CID 140970775
4-(1H-imidazol-2-yl)-4-(2H-isoindol-1-yl)-2-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-3-(2H-triazol-4-yl)-1,3-oxazolidine
CID 141071045

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium?
The IUPAC name of 2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium (CID 158472327) is 2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium.
What is the SMILES notation for 2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium?
The canonical SMILES for 2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium is CC(C)OCCc1ccccc1.CC(C)OC[n+]1cnc[nH]1.CC(C)OCc1ccncc1.CC(C)OCc1cnc[nH]1.CC(C)OCc1cnc[nH]1.CC(C)OCc1ncn[nH]1.
What is the InChIKey of 2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium?
The InChIKey is PXPPQTBBLDIKLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16O.C9H13NO.2C7H12N2O.2C6H11N3O/c1-10(2)12-9-8-11-6-4-3-5-7-11;1-8(2)11-7-9-3-5-10-6-4-9;2*1-6(2)10-4-7-3-8-5-9-7;1-6(2)10-5-9-4-7-3-8-9;1-5(2)10-3-6-7-4-8-9-6/h3-7,10H,8-9H2,1-2H3;3-6,8H,7H2,1-2H3;2*3,5-6H,4H2,1-2H3,(H,8,9);3-4,6H,5H2,1-2H3;4-5H,3H2,1-2H3,(H,7,8,9)/p+1.
What are the key properties of 2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium?
2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium has a molecular weight of 879.18 g/mol, XLogP of 8.14, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethylbenzene;bis(5-(propan-2-yloxymethyl)-1H-imidazole);4-(propan-2-yloxymethyl)pyridine;5-(propan-2-yloxymethyl)-1H-1,2,4-triazole;2-(propan-2-yloxymethyl)-1H-1,2,4-triazol-2-ium is sourced from PubChem (CID 158472327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).