methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C13H14ClN3O3 — CID 155422677

IUPACmethyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1c(CCl)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C13H14ClN3O3/c1-19-10-5-3-9(4-6-10)8-17-12(13(18)20-2)11(7-14)15-16-17/h3-6H,7-8H2,1-2H3
InChIKeyUMAOYZALUNGRSD-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.86
Rot. Bonds5

About methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422677) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422677
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Namemethyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1c(CCl)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C13H14ClN3O3/c1-19-10-5-3-9(4-6-10)8-17-12(13(18)20-2)11(7-14)15-16-17/h3-6H,7-8H2,1-2H3
InChIKeyUMAOYZALUNGRSD-UHFFFAOYSA-N
XLogP1.86
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-methoxyphenyl)methyl]-5-(oxan-2-yloxymethyl)triazole-4-carboxylate
CID 67023050
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
carbon dioxide;methyl 1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-5-carboxylate
CID 159506500
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319
[1-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)triazol-4-yl]methanol
CID 94943302
3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid
CID 18937617
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422677) is methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is COC(=O)c1c(CCl)nnn1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is UMAOYZALUNGRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-19-10-5-3-9(4-6-10)8-17-12(13(18)20-2)11(7-14)15-16-17/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 295.73 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).