2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate

C14H16BrN3O3 — CID 103111894

IUPAC2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate
SMILESCOCCOC(=O)c1nnn(Cc2ccccc2Br)c1C
InChIInChI=1S/C14H16BrN3O3/c1-10-13(14(19)21-8-7-20-2)16-17-18(10)9-11-5-3-4-6-12(11)15/h3-6H,7-9H2,1-2H3
InChIKeyYPMULWRTCCHQBZ-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.20
Rot. Bonds6

About 2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate

2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 103111894) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID103111894
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate
SMILESCOCCOC(=O)c1nnn(Cc2ccccc2Br)c1C
InChIInChI=1S/C14H16BrN3O3/c1-10-13(14(19)21-8-7-20-2)16-17-18(10)9-11-5-3-4-6-12(11)15/h3-6H,7-9H2,1-2H3
InChIKeyYPMULWRTCCHQBZ-UHFFFAOYSA-N
XLogP2.20
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromophenyl)methyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645782
2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
CID 103112869
methyl 5-methyl-1-[(2-phenylphenyl)methyl]triazole-4-carboxylate
CID 59583407
2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
CID 103412140
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507
2-methoxyethyl 1-(3-hydroxy-2-methylpropyl)-5-methyltriazole-4-carboxylate
CID 103112082
methyl 5-amino-1-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylate
CID 112707356
2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate
CID 103112079
2-methoxyethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111797
2-methoxyethyl 5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazole-4-carboxylate
CID 103112156
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide
CID 25147853

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate (CID 103111894) is 2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate is COCCOC(=O)c1nnn(Cc2ccccc2Br)c1C.
What is the InChIKey of 2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is YPMULWRTCCHQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-10-13(14(19)21-8-7-20-2)16-17-18(10)9-11-5-3-4-6-12(11)15/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate?
2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 354.20 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[(2-bromophenyl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103111894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).