methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate

C13H13BrFN3O2 — CID 103105740

IUPACmethyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H13BrFN3O2/c1-3-11-12(13(19)20-2)16-17-18(11)7-8-4-9(14)6-10(15)5-8/h4-6H,3,7H2,1-2H3
InChIKeyLVRCQCRIVZWZDM-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.58
Rot. Bonds4

About methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate

methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate (PubChem CID 103105740) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
PubChem CID103105740
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Namemethyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H13BrFN3O2/c1-3-11-12(13(19)20-2)16-17-18(11)7-8-4-9(14)6-10(15)5-8/h4-6H,3,7H2,1-2H3
InChIKeyLVRCQCRIVZWZDM-UHFFFAOYSA-N
XLogP2.58
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(2-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105919
1-[(3-bromo-5-fluorophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 79708610
5-(2-aminoethyl)-1-[(3-bromo-5-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 103118885
1-[(3-bromo-5-fluorophenyl)methyl]-5-propyltriazol-4-amine
CID 79711166
methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate
CID 103105909
methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate
CID 103118203
methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
CID 103105834
methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 107886209
1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
methyl 5-ethyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylate
CID 103105661
methyl 5-ethyl-1-(4-fluorophenyl)triazole-4-carboxylate
CID 94068968

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate (CID 103105740) is methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate is CCc1c(C(=O)OC)nnn1Cc1cc(F)cc(Br)c1.
What is the InChIKey of methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate?
The InChIKey is LVRCQCRIVZWZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-3-11-12(13(19)20-2)16-17-18(11)7-8-4-9(14)6-10(15)5-8/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate?
methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate has a molecular weight of 342.17 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate is sourced from PubChem (CID 103105740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).