methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate

C11H10BrN3O2 — CID 139205561

IUPACmethyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate
SMILESCOC(=O)n1cc(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C11H10BrN3O2/c1-17-11(16)15-7-10(13-14-15)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3
InChIKeyCEBQXXWUGWVYGI-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.25
Rot. Bonds2

About methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate

methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate (PubChem CID 139205561) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate
PubChem CID139205561
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Namemethyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate
SMILESCOC(=O)n1cc(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C11H10BrN3O2/c1-17-11(16)15-7-10(13-14-15)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3
InChIKeyCEBQXXWUGWVYGI-UHFFFAOYSA-N
XLogP2.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate?
The IUPAC name of methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate (CID 139205561) is methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate?
The canonical SMILES for methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate is COC(=O)n1cc(Cc2ccc(Br)cc2)nn1.
What is the InChIKey of methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate?
The InChIKey is CEBQXXWUGWVYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-17-11(16)15-7-10(13-14-15)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate?
methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromophenyl)methyl]triazole-1-carboxylate is sourced from PubChem (CID 139205561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).