diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate

C22H27F3N4O6 — CID 142617695

IUPACdiethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
SMILESCCN(CC)C(=O)OCOC(=O)c1[nH]nnc1OC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H27F3N4O6/c1-3-29(4-2)21(31)33-13-32-20(30)18-19(27-28-26-18)34-16-9-5-14(6-10-16)15-7-11-17(12-8-15)35-22(23,24)25/h7-8,11-12,14,16H,3-6,9-10,13H2,1-2H3,(H,26,27,28)
InChIKeyHZLVKYRPGXLNGB-UHFFFAOYSA-N
MW500.47 g/mol
LogP4.40
Rot. Bonds9

About diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate

diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate (PubChem CID 142617695) has the molecular formula C22H27F3N4O6 and a molecular weight of 500.47 g/mol. Its IUPAC name is diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate.

Molecular Properties

Compound Namediethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
PubChem CID142617695
Molecular FormulaC22H27F3N4O6
Molecular Weight500.47 g/mol
Exact Mass500.19
IUPAC Namediethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
SMILESCCN(CC)C(=O)OCOC(=O)c1[nH]nnc1OC1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H27F3N4O6/c1-3-29(4-2)21(31)33-13-32-20(30)18-19(27-28-26-18)34-16-9-5-14(6-10-16)15-7-11-17(12-8-15)35-22(23,24)25/h7-8,11-12,14,16H,3-6,9-10,13H2,1-2H3,(H,26,27,28)
InChIKeyHZLVKYRPGXLNGB-UHFFFAOYSA-N
XLogP4.40
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(4-methylphenyl)cyclopentyl]oxy-1H-triazole-5-carboxylate
CID 155422688
ethyl 4-[4-(3,5-dichlorophenyl)cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 155422828
4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid
CID 155250345
4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250375
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 155250290
ethyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 142617952
methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 155422730
4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 147555845
[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate
CID 139645778
1-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695352
1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate
CID 175057901

Frequently Asked Questions

What is the IUPAC name of diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate?
The IUPAC name of diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate (CID 142617695) is diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate.
What is the SMILES notation for diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate?
The canonical SMILES for diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate is CCN(CC)C(=O)OCOC(=O)c1[nH]nnc1OC1CCC(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate?
The InChIKey is HZLVKYRPGXLNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O6/c1-3-29(4-2)21(31)33-13-32-20(30)18-19(27-28-26-18)34-16-9-5-14(6-10-16)15-7-11-17(12-8-15)35-22(23,24)25/h7-8,11-12,14,16H,3-6,9-10,13H2,1-2H3,(H,26,27,28).
What are the key properties of diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate?
diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate has a molecular weight of 500.47 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate is sourced from PubChem (CID 142617695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).