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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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).