1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one

C21H34N6O3 — CID 168842019

IUPAC1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one
SMILESC=C(Cn1cc(COCCOCc2cn(CC(=O)C(C)(C)C)nn2)nn1)C(C)(C)C
InChIInChI=1S/C21H34N6O3/c1-16(20(2,3)4)10-26-11-17(22-24-26)14-29-8-9-30-15-18-12-27(25-23-18)13-19(28)21(5,6)7/h11-12H,1,8-10,13-15H2,2-7H3
InChIKeyQSUKOHHFMSGBIE-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.82
Rot. Bonds11

About 1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one

1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 168842019) has the molecular formula C21H34N6O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one
PubChem CID168842019
Molecular FormulaC21H34N6O3
Molecular Weight418.54 g/mol
Exact Mass418.27
IUPAC Name1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one
SMILESC=C(Cn1cc(COCCOCc2cn(CC(=O)C(C)(C)C)nn2)nn1)C(C)(C)C
InChIInChI=1S/C21H34N6O3/c1-16(20(2,3)4)10-26-11-17(22-24-26)14-29-8-9-30-15-18-12-27(25-23-18)13-19(28)21(5,6)7/h11-12H,1,8-10,13-15H2,2-7H3
InChIKeyQSUKOHHFMSGBIE-UHFFFAOYSA-N
XLogP2.82
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one
CID 164930169
1-(2,2-dimethylpropyl)-4-(ethoxymethyl)triazole
CID 137417176
4-[[1-(2-ethoxyethyl)triazol-4-yl]methoxy]-2,2-dimethylbutanoic acid
CID 163968135
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-pentyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138737681
4-methyl-1-[4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentan-3-one
CID 154684338
1-(4-cyclohexyltriazol-1-yl)-3,3-dimethylbutan-2-one
CID 140927533
4-[2-[2-[2-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138710009
[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide
CID 53488016
N-[(E)-benzylideneamino]-2-[4-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide
CID 162478351
2-[2-[2-[2-[2-[(1-methyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 176816953
2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one
CID 138632876
3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 178080688

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one (CID 168842019) is 1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one is C=C(Cn1cc(COCCOCc2cn(CC(=O)C(C)(C)C)nn2)nn1)C(C)(C)C.
What is the InChIKey of 1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is QSUKOHHFMSGBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O3/c1-16(20(2,3)4)10-26-11-17(22-24-26)14-29-8-9-30-15-18-12-27(25-23-18)13-19(28)21(5,6)7/h11-12H,1,8-10,13-15H2,2-7H3.
What are the key properties of 1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one?
1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 418.54 g/mol, XLogP of 2.82, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 168842019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).