ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole

C16H37N3O4 — CID 167448164

IUPACethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole
SMILESCC.CCO.COCc1cn(CC(C)(C)CC(C)C)nn1.OO
InChIInChI=1S/C12H23N3O.C2H6O.C2H6.H2O2/c1-10(2)6-12(3,4)9-15-7-11(8-16-5)13-14-15;1-2-3;2*1-2/h7,10H,6,8-9H2,1-5H3;3H,2H2,1H3;1-2H3;1-2H
InChIKeyQBAWPCXDONVRPJ-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.54
Rot. Bonds6

About ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole

ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole (PubChem CID 167448164) has the molecular formula C16H37N3O4 and a molecular weight of 335.49 g/mol. Its IUPAC name is ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole.

Molecular Properties

Compound Nameethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole
PubChem CID167448164
Molecular FormulaC16H37N3O4
Molecular Weight335.49 g/mol
Exact Mass335.28
IUPAC Nameethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole
SMILESCC.CCO.COCc1cn(CC(C)(C)CC(C)C)nn1.OO
InChIInChI=1S/C12H23N3O.C2H6O.C2H6.H2O2/c1-10(2)6-12(3,4)9-15-7-11(8-16-5)13-14-15;1-2-3;2*1-2/h7,10H,6,8-9H2,1-5H3;3H,2H2,1H3;1-2H3;1-2H
InChIKeyQBAWPCXDONVRPJ-UHFFFAOYSA-N
XLogP3.54
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[[1-(2,2,4-trimethylpentyl)triazol-4-yl]methyl]ethanamine
CID 171557191
1-(2,2-dimethylpentyl)-4-(2-methylpentan-2-yloxymethyl)triazole
CID 123155360
1-(2,2-dimethylpropyl)-4-(ethoxymethyl)triazole
CID 137417176
1-[4-(hydroxymethyl)triazol-1-yl]-2,3-dimethylbutan-2-ol
CID 114496914
N-methyl-N-[[1-[2,2,4-trimethyl-4-(2-methylpropoxy)hexyl]triazol-4-yl]methyl]propan-2-amine
CID 178008517
ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol
CID 167447993
ethane;2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine
CID 144977278
2-[(1R)-1-[4-(methoxymethyl)triazol-1-yl]ethyl]pyridine
CID 139019613
2,3-dimethyl-1-[4-(methylaminomethyl)triazol-1-yl]butan-2-ol
CID 114496898
2-ethyl-4-[(4-ethyltriazol-1-yl)methyl]-2,4-dimethylhexan-1-ol
CID 166838069
4-ethyl-1-(2-methylpropyl)triazole
CID 89281755
ethane;N-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]-2-methylsulfanylacetamide;pentane
CID 144515294

Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole?
The IUPAC name of ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole (CID 167448164) is ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole.
What is the SMILES notation for ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole?
The canonical SMILES for ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole is CC.CCO.COCc1cn(CC(C)(C)CC(C)C)nn1.OO.
What is the InChIKey of ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole?
The InChIKey is QBAWPCXDONVRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O.C2H6O.C2H6.H2O2/c1-10(2)6-12(3,4)9-15-7-11(8-16-5)13-14-15;1-2-3;2*1-2/h7,10H,6,8-9H2,1-5H3;3H,2H2,1H3;1-2H3;1-2H.
What are the key properties of ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole?
ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole has a molecular weight of 335.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole is sourced from PubChem (CID 167448164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).