methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate

C17H22N4O5 — CID 158636191

IUPACmethyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1Cn1cc(COC(=O)NC2CCCCC2)nn1
InChIInChI=1S/C17H22N4O5/c1-24-16(22)14-7-8-25-15(14)10-21-9-13(19-20-21)11-26-17(23)18-12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,1H3,(H,18,23)
InChIKeyHZUMJTSPNYGJQF-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.26
Rot. Bonds6

About methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate

methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate (PubChem CID 158636191) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate
PubChem CID158636191
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Namemethyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1Cn1cc(COC(=O)NC2CCCCC2)nn1
InChIInChI=1S/C17H22N4O5/c1-24-16(22)14-7-8-25-15(14)10-21-9-13(19-20-21)11-26-17(23)18-12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,1H3,(H,18,23)
InChIKeyHZUMJTSPNYGJQF-UHFFFAOYSA-N
XLogP2.26
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate (CID 158636191) is methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate is COC(=O)c1ccoc1Cn1cc(COC(=O)NC2CCCCC2)nn1.
What is the InChIKey of methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate?
The InChIKey is HZUMJTSPNYGJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-24-16(22)14-7-8-25-15(14)10-21-9-13(19-20-21)11-26-17(23)18-12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,1H3,(H,18,23).
What are the key properties of methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate?
methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(cyclohexylcarbamoyloxymethyl)triazol-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 158636191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).