ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate

C13H14BrFN4O2 — CID 103111054

IUPACethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(F)cc2Br)c1CN
InChIInChI=1S/C13H14BrFN4O2/c1-2-21-13(20)12-11(6-16)19(18-17-12)7-8-3-4-9(15)5-10(8)14/h3-5H,2,6-7,16H2,1H3
InChIKeyJXUOCMXFIPCKEX-UHFFFAOYSA-N
MW357.18 g/mol
LogP1.86
Rot. Bonds5

About ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate (PubChem CID 103111054) has the molecular formula C13H14BrFN4O2 and a molecular weight of 357.18 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate
PubChem CID103111054
Molecular FormulaC13H14BrFN4O2
Molecular Weight357.18 g/mol
Exact Mass356.03
IUPAC Nameethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(F)cc2Br)c1CN
InChIInChI=1S/C13H14BrFN4O2/c1-2-21-13(20)12-11(6-16)19(18-17-12)7-8-3-4-9(15)5-10(8)14/h3-5H,2,6-7,16H2,1H3
InChIKeyJXUOCMXFIPCKEX-UHFFFAOYSA-N
XLogP1.86
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(aminomethyl)-1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylate
CID 103111505
5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118845
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109052
methyl 1-[(2-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105919
ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103110946
ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103111216
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109385
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62056338
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
5-(aminomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103122265
ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 103111110

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate (CID 103111054) is ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(F)cc2Br)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate?
The InChIKey is JXUOCMXFIPCKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O2/c1-2-21-13(20)12-11(6-16)19(18-17-12)7-8-3-4-9(15)5-10(8)14/h3-5H,2,6-7,16H2,1H3.
What are the key properties of ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate has a molecular weight of 357.18 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103111054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).