ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate

C14H16ClN3O3 — CID 103109114

IUPACethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cccc(OC)c2)c1CCl
InChIInChI=1S/C14H16ClN3O3/c1-3-21-14(19)13-12(8-15)18(17-16-13)9-10-5-4-6-11(7-10)20-2/h4-7H,3,8-9H2,1-2H3
InChIKeyODMJKWUCTCLGAZ-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.25
Rot. Bonds6

About ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 103109114) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID103109114
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Nameethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cccc(OC)c2)c1CCl
InChIInChI=1S/C14H16ClN3O3/c1-3-21-14(19)13-12(8-15)18(17-16-13)9-10-5-4-6-11(7-10)20-2/h4-7H,3,8-9H2,1-2H3
InChIKeyODMJKWUCTCLGAZ-UHFFFAOYSA-N
XLogP2.25
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.25
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 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113632
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
CID 79317603
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103119024
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232650
ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103109359
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109385
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109052
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
ethyl 5-(chloromethyl)-1-[(3-methylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103109473
ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
CID 103105602

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate (CID 103109114) is ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2cccc(OC)c2)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is ODMJKWUCTCLGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-3-21-14(19)13-12(8-15)18(17-16-13)9-10-5-4-6-11(7-10)20-2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 309.75 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103109114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).