methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate

C14H16BrN3O4 — CID 155510402

IUPACmethyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C[C@@H](C)Oc2ccc(Br)cc2OC)nn1
InChIInChI=1S/C14H16BrN3O4/c1-9(7-18-8-11(16-17-18)14(19)21-3)22-12-5-4-10(15)6-13(12)20-2/h4-6,8-9H,7H2,1-3H3/t9-/m1/s1
InChIKeyQGOYLIFXHYJLOZ-SECBINFHSA-N
MW370.20 g/mol
LogP2.30
Rot. Bonds6

About methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate

methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate (PubChem CID 155510402) has the molecular formula C14H16BrN3O4 and a molecular weight of 370.20 g/mol. Its IUPAC name is methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate
PubChem CID155510402
Molecular FormulaC14H16BrN3O4
Molecular Weight370.20 g/mol
Exact Mass369.03
IUPAC Namemethyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C[C@@H](C)Oc2ccc(Br)cc2OC)nn1
InChIInChI=1S/C14H16BrN3O4/c1-9(7-18-8-11(16-17-18)14(19)21-3)22-12-5-4-10(15)6-13(12)20-2/h4-6,8-9H,7H2,1-3H3/t9-/m1/s1
InChIKeyQGOYLIFXHYJLOZ-SECBINFHSA-N
XLogP2.30
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate (CID 155510402) is methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate is COC(=O)c1cn(C[C@@H](C)Oc2ccc(Br)cc2OC)nn1.
What is the InChIKey of methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate?
The InChIKey is QGOYLIFXHYJLOZ-SECBINFHSA-N. The full InChI is InChI=1S/C14H16BrN3O4/c1-9(7-18-8-11(16-17-18)14(19)21-3)22-12-5-4-10(15)6-13(12)20-2/h4-6,8-9H,7H2,1-3H3/t9-/m1/s1.
What are the key properties of methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate?
methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate has a molecular weight of 370.20 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R)-2-(4-bromo-2-methoxyphenoxy)propyl]triazole-4-carboxylate is sourced from PubChem (CID 155510402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).