methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate

C11H9BrFN3O2 — CID 78925181

IUPACmethyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ccc(F)cc2Br)n1
InChIInChI=1S/C11H9BrFN3O2/c1-18-11(17)10-14-6-16(15-10)5-7-2-3-8(13)4-9(7)12/h2-4,6H,5H2,1H3
InChIKeyRELVTISQKTYXJQ-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.01
Rot. Bonds3

About methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate

methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 78925181) has the molecular formula C11H9BrFN3O2 and a molecular weight of 314.11 g/mol. Its IUPAC name is methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID78925181
Molecular FormulaC11H9BrFN3O2
Molecular Weight314.11 g/mol
Exact Mass312.99
IUPAC Namemethyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ccc(F)cc2Br)n1
InChIInChI=1S/C11H9BrFN3O2/c1-18-11(17)10-14-6-16(15-10)5-7-2-3-8(13)4-9(7)12/h2-4,6H,5H2,1H3
InChIKeyRELVTISQKTYXJQ-UHFFFAOYSA-N
XLogP2.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate (CID 78925181) is methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2ccc(F)cc2Br)n1.
What is the InChIKey of methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is RELVTISQKTYXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O2/c1-18-11(17)10-14-6-16(15-10)5-7-2-3-8(13)4-9(7)12/h2-4,6H,5H2,1H3.
What are the key properties of methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 314.11 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78925181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).