3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole

C29H33N3O — CID 131718915

IUPAC3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole
SMILESCCC(C)(CC)C(OC)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C29H33N3O/c1-5-28(3,6-2)26(33-4)27-30-22-32(31-27)29(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22,26H,5-6H2,1-4H3
InChIKeyPUUTXRVCOABQMK-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.63
Rot. Bonds9

About 3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole

3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole (PubChem CID 131718915) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole
PubChem CID131718915
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC Name3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole
SMILESCCC(C)(CC)C(OC)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C29H33N3O/c1-5-28(3,6-2)26(33-4)27-30-22-32(31-27)29(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22,26H,5-6H2,1-4H3
InChIKeyPUUTXRVCOABQMK-UHFFFAOYSA-N
XLogP6.63
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate
CID 131718869
dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole
CID 131718879
dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole
CID 158975130
3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole
CID 67570872
4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid
CID 175563898
dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
CID 67873025
[3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate
CID 57128207
dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole
CID 67571019
dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole
CID 67571937
1-methoxy-1-(1-methoxyethoxymethoxy)ethane;bis(2-methylbutan-2-ylbenzene)
CID 91407102
dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol
CID 131718867
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
CID 90396073

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole?
The IUPAC name of 3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole (CID 131718915) is 3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole.
What is the SMILES notation for 3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole?
The canonical SMILES for 3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole is CCC(C)(CC)C(OC)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole?
The InChIKey is PUUTXRVCOABQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O/c1-5-28(3,6-2)26(33-4)27-30-22-32(31-27)29(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22,26H,5-6H2,1-4H3.
What are the key properties of 3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole?
3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole has a molecular weight of 439.60 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole is sourced from PubChem (CID 131718915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).