methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate

C19H21N3O4 — CID 75268947

IUPACmethyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCCCC2OC(=O)C=Cc2ccccc2)nn1
InChIInChI=1S/C19H21N3O4/c1-25-19(24)15-13-22(21-20-15)16-9-5-6-10-17(16)26-18(23)12-11-14-7-3-2-4-8-14/h2-4,7-8,11-13,16-17H,5-6,9-10H2,1H3
InChIKeyVQHKJZBGSYOTQA-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.81
Rot. Bonds5

About methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate

methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate (PubChem CID 75268947) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate
PubChem CID75268947
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCCCC2OC(=O)C=Cc2ccccc2)nn1
InChIInChI=1S/C19H21N3O4/c1-25-19(24)15-13-22(21-20-15)16-9-5-6-10-17(16)26-18(23)12-11-14-7-3-2-4-8-14/h2-4,7-8,11-13,16-17H,5-6,9-10H2,1H3
InChIKeyVQHKJZBGSYOTQA-UHFFFAOYSA-N
XLogP2.81
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[2-(3-naphthalen-1-ylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate
CID 76870411
methyl 1-[(1S,2R)-2-(2-methylfuran-3-carbonyl)oxycyclohexyl]triazole-4-carboxylate
CID 95173523
methyl 1-[2-(3,4-dimethylbenzoyl)oxycyclohexyl]triazole-4-carboxylate
CID 47593270
methyl 1-[(1R,2S)-2-(1-methylpyrazole-4-carbonyl)oxycyclohexyl]triazole-4-carboxylate
CID 94809463
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 7721930
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate
CID 97297705
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 132517677
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride
CID 53351465
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 1-[3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 73134944

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate (CID 75268947) is methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate is COC(=O)c1cn(C2CCCCC2OC(=O)C=Cc2ccccc2)nn1.
What is the InChIKey of methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate?
The InChIKey is VQHKJZBGSYOTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-25-19(24)15-13-22(21-20-15)16-9-5-6-10-17(16)26-18(23)12-11-14-7-3-2-4-8-14/h2-4,7-8,11-13,16-17H,5-6,9-10H2,1H3.
What are the key properties of methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate?
methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate is sourced from PubChem (CID 75268947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).