methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate

C16H19N3O5 — CID 167943497

IUPACmethyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2cn(CCC3OCCO3)nn2)cc1OC
InChIInChI=1S/C16H19N3O5/c1-21-14-9-11(3-4-12(14)16(20)22-2)13-10-19(18-17-13)6-5-15-23-7-8-24-15/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyMOGLWWVYBMVXMR-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.50
Rot. Bonds6

About methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate

methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate (PubChem CID 167943497) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate
PubChem CID167943497
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2cn(CCC3OCCO3)nn2)cc1OC
InChIInChI=1S/C16H19N3O5/c1-21-14-9-11(3-4-12(14)16(20)22-2)13-10-19(18-17-13)6-5-15-23-7-8-24-15/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyMOGLWWVYBMVXMR-UHFFFAOYSA-N
XLogP1.50
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166296610
2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 167845747
ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate
CID 165488718
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
1-[4-[1-(3-cyclobutyloxypropyl)triazol-4-yl]-2-methoxybenzoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 166325665
methyl 4-[[4-[4-methyl-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzoate
CID 155544435
methyl 4-[5-(2,3-dimethyl-4-phenylphenyl)-1,2-oxazol-3-yl]-2-methoxybenzoate
CID 142703451
ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate
CID 23760440
methyl 6-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-3-oxopyridazine-4-carboxylate
CID 12971765
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678
2-[4-(4-methoxyphenyl)triazol-1-yl]-N-methylacetamide
CID 155020377

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate (CID 167943497) is methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate is COC(=O)c1ccc(-c2cn(CCC3OCCO3)nn2)cc1OC.
What is the InChIKey of methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate?
The InChIKey is MOGLWWVYBMVXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-21-14-9-11(3-4-12(14)16(20)22-2)13-10-19(18-17-13)6-5-15-23-7-8-24-15/h3-4,9-10,15H,5-8H2,1-2H3.
What are the key properties of methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate?
methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate has a molecular weight of 333.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoate is sourced from PubChem (CID 167943497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).