ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate

C13H12Cl2FN3O2 — CID 103109385

IUPACethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cccc(Cl)c2F)c1CCl
InChIInChI=1S/C13H12Cl2FN3O2/c1-2-21-13(20)12-10(6-14)19(18-17-12)7-8-4-3-5-9(15)11(8)16/h3-5H,2,6-7H2,1H3
InChIKeyNRDBNIBXLNFJDG-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.03
Rot. Bonds5

About ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate

ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate (PubChem CID 103109385) has the molecular formula C13H12Cl2FN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
PubChem CID103109385
Molecular FormulaC13H12Cl2FN3O2
Molecular Weight332.16 g/mol
Exact Mass331.03
IUPAC Nameethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cccc(Cl)c2F)c1CCl
InChIInChI=1S/C13H12Cl2FN3O2/c1-2-21-13(20)12-10(6-14)19(18-17-12)7-8-4-3-5-9(15)11(8)16/h3-5H,2,6-7H2,1H3
InChIKeyNRDBNIBXLNFJDG-UHFFFAOYSA-N
XLogP3.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109052
1-[(3-chloro-2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102858558
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255453
ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710
ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103109359
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
1-[(3-chloro-2-fluorophenyl)methyl]-5-methyltriazol-4-amine
CID 102864092
ethyl 5-(chloromethyl)-1-[(3-methylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103109473
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate (CID 103109385) is ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2cccc(Cl)c2F)c1CCl.
What is the InChIKey of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate?
The InChIKey is NRDBNIBXLNFJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN3O2/c1-2-21-13(20)12-10(6-14)19(18-17-12)7-8-4-3-5-9(15)11(8)16/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate?
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate has a molecular weight of 332.16 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate is sourced from PubChem (CID 103109385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).