methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate

C13H14BrFN4O2 — CID 121317223

IUPACmethyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate
SMILESCOC(=O)c1cnnn1CC(C)(N)c1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFN4O2/c1-13(16,9-5-8(14)3-4-10(9)15)7-19-11(6-17-18-19)12(20)21-2/h3-6H,7,16H2,1-2H3
InChIKeyYANDQTOKJPEZPN-UHFFFAOYSA-N
MW357.18 g/mol
LogP1.84
Rot. Bonds4

About methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate

methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate (PubChem CID 121317223) has the molecular formula C13H14BrFN4O2 and a molecular weight of 357.18 g/mol. Its IUPAC name is methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate
PubChem CID121317223
Molecular FormulaC13H14BrFN4O2
Molecular Weight357.18 g/mol
Exact Mass356.03
IUPAC Namemethyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate
SMILESCOC(=O)c1cnnn1CC(C)(N)c1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFN4O2/c1-13(16,9-5-8(14)3-4-10(9)15)7-19-11(6-17-18-19)12(20)21-2/h3-6H,7,16H2,1-2H3
InChIKeyYANDQTOKJPEZPN-UHFFFAOYSA-N
XLogP1.84
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate?
The IUPAC name of methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate (CID 121317223) is methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate?
The canonical SMILES for methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate is COC(=O)c1cnnn1CC(C)(N)c1cc(Br)ccc1F.
What is the InChIKey of methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate?
The InChIKey is YANDQTOKJPEZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O2/c1-13(16,9-5-8(14)3-4-10(9)15)7-19-11(6-17-18-19)12(20)21-2/h3-6H,7,16H2,1-2H3.
What are the key properties of methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate?
methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate has a molecular weight of 357.18 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate is sourced from PubChem (CID 121317223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).