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

C11H10BrN3O2 — CID 78925189

IUPACmethyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C11H10BrN3O2/c1-17-11(16)10-13-7-15(14-10)6-8-3-2-4-9(12)5-8/h2-5,7H,6H2,1H3
InChIKeyWIJBKZNJVTXROV-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.88
Rot. Bonds3

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

methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 78925189) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID78925189
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Namemethyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C11H10BrN3O2/c1-17-11(16)10-13-7-15(14-10)6-8-3-2-4-9(12)5-8/h2-5,7H,6H2,1H3
InChIKeyWIJBKZNJVTXROV-UHFFFAOYSA-N
XLogP1.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one
CID 167005020
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 113234637
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 84584151
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide
CID 49183675
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride
CID 119760835
methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
CID 112549863
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119760829
dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
CID 66906596
methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
CID 44604341

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate (CID 78925189) is methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2cccc(Br)c2)n1.
What is the InChIKey of methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is WIJBKZNJVTXROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-17-11(16)10-13-7-15(14-10)6-8-3-2-4-9(12)5-8/h2-5,7H,6H2,1H3.
What are the key properties of methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78925189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).