methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate

C6H8BrN3O2 — CID 154577097

IUPACmethyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate
SMILESCCn1nc(Br)nc1C(=O)OC
InChIInChI=1S/C6H8BrN3O2/c1-3-10-4(5(11)12-2)8-6(7)9-10/h3H2,1-2H3
InChIKeyRZQROLDLPQVCSF-UHFFFAOYSA-N
MW234.05 g/mol
LogP0.85
Rot. Bonds2

About methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate

methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate (PubChem CID 154577097) has the molecular formula C6H8BrN3O2 and a molecular weight of 234.05 g/mol. Its IUPAC name is methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate
PubChem CID154577097
Molecular FormulaC6H8BrN3O2
Molecular Weight234.05 g/mol
Exact Mass232.98
IUPAC Namemethyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate
SMILESCCn1nc(Br)nc1C(=O)OC
InChIInChI=1S/C6H8BrN3O2/c1-3-10-4(5(11)12-2)8-6(7)9-10/h3H2,1-2H3
InChIKeyRZQROLDLPQVCSF-UHFFFAOYSA-N
XLogP0.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 134177944
ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate
CID 162378847
methyl 5-bromo-1-ethylindazole-3-carboxylate
CID 170559421
5-bromo-2-methyl-1,2,4-triazole-3-carboxylic acid
CID 67799415
methyl 7-bromo-1-ethylindazole-3-carboxylate
CID 137376343
1-ethyl-N-methoxy-5-methylpyrazole-3-carboxamide
CID 90975733
methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate
CID 171813421
methyl 2-bromo-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 68585795
methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 121210591
methyl 3-cyclopropyl-1-ethylpyrazole-5-carboxylate
CID 25247505
methyl 6-(3-bromophenyl)-1-ethyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 19585747
methyl 5-bromo-2-methyl-3-phosphanylimidazole-4-carboxylate
CID 142205442

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate (CID 154577097) is methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate is CCn1nc(Br)nc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate?
The InChIKey is RZQROLDLPQVCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O2/c1-3-10-4(5(11)12-2)8-6(7)9-10/h3H2,1-2H3.
What are the key properties of methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate?
methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate has a molecular weight of 234.05 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-ethyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 154577097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).