benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate

C12H12BrN3O2 — CID 138667259

IUPACbenzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCn1nc(C(=O)OCc2ccccc2)nc1CBr
InChIInChI=1S/C12H12BrN3O2/c1-16-10(7-13)14-11(15-16)12(17)18-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyTZLANXOQJJHPGH-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.07
Rot. Bonds4

About benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate

benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 138667259) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID138667259
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Namebenzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCn1nc(C(=O)OCc2ccccc2)nc1CBr
InChIInChI=1S/C12H12BrN3O2/c1-16-10(7-13)14-11(15-16)12(17)18-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyTZLANXOQJJHPGH-UHFFFAOYSA-N
XLogP2.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-(dibromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 155058357
benzyl 2-bromo-1-methylimidazole-4-carboxylate
CID 70980972
dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate
CID 134286326
5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate
CID 102464990
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
benzyl benzoate
CID 2345
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate
CID 102464991
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
benzyl 1-bromoimidazole-4-carboxylate;hydrochloride
CID 174764433

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 138667259) is benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate is Cn1nc(C(=O)OCc2ccccc2)nc1CBr.
What is the InChIKey of benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is TZLANXOQJJHPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-16-10(7-13)14-11(15-16)12(17)18-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 310.15 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 138667259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).