methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate

C15H19N3O3 — CID 102646233

IUPACmethyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1Cc1cccc(C)c1
InChIInChI=1S/C15H19N3O3/c1-11-5-4-6-12(9-11)10-18-13(7-8-20-2)14(16-17-18)15(19)21-3/h4-6,9H,7-8,10H2,1-3H3
InChIKeyRABPCOAOOMDSNH-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.61
Rot. Bonds6

About methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate

methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate (PubChem CID 102646233) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate
PubChem CID102646233
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Namemethyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate
SMILESCOCCc1c(C(=O)OC)nnn1Cc1cccc(C)c1
InChIInChI=1S/C15H19N3O3/c1-11-5-4-6-12(9-11)10-18-13(7-8-20-2)14(16-17-18)15(19)21-3/h4-6,9H,7-8,10H2,1-3H3
InChIKeyRABPCOAOOMDSNH-UHFFFAOYSA-N
XLogP1.61
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113632
methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate
CID 103118203
methyl 5-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylate
CID 102646144
methyl 1-ethyl-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646162
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113626
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646262
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 107886209
methyl 5-(2-methoxyethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 102646116
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate (CID 102646233) is methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate is COCCc1c(C(=O)OC)nnn1Cc1cccc(C)c1.
What is the InChIKey of methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate?
The InChIKey is RABPCOAOOMDSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11-5-4-6-12(9-11)10-18-13(7-8-20-2)14(16-17-18)15(19)21-3/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate?
methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 102646233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).