5-bromo-3-methoxy-1H-1,2,4-triazole

C3H4BrN3O — CID 56737790

IUPAC5-bromo-3-methoxy-1H-1,2,4-triazole
SMILESCOc1n[nH]c(Br)n1
InChIInChI=1S/C3H4BrN3O/c1-8-3-5-2(4)6-7-3/h1H3,(H,5,6,7)
InChIKeyGZNWPBNTUMRPCL-UHFFFAOYSA-N
MW177.99 g/mol
LogP0.58
Rot. Bonds1

About 5-bromo-3-methoxy-1H-1,2,4-triazole

5-bromo-3-methoxy-1H-1,2,4-triazole (PubChem CID 56737790) has the molecular formula C3H4BrN3O and a molecular weight of 177.99 g/mol. Its IUPAC name is 5-bromo-3-methoxy-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-3-methoxy-1H-1,2,4-triazole
PubChem CID56737790
Molecular FormulaC3H4BrN3O
Molecular Weight177.99 g/mol
Exact Mass176.95
IUPAC Name5-bromo-3-methoxy-1H-1,2,4-triazole
SMILESCOc1n[nH]c(Br)n1
InChIInChI=1S/C3H4BrN3O/c1-8-3-5-2(4)6-7-3/h1H3,(H,5,6,7)
InChIKeyGZNWPBNTUMRPCL-UHFFFAOYSA-N
XLogP0.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.99
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxy-1H-1,2,4-triazole?
The IUPAC name of 5-bromo-3-methoxy-1H-1,2,4-triazole (CID 56737790) is 5-bromo-3-methoxy-1H-1,2,4-triazole.
What is the SMILES notation for 5-bromo-3-methoxy-1H-1,2,4-triazole?
The canonical SMILES for 5-bromo-3-methoxy-1H-1,2,4-triazole is COc1n[nH]c(Br)n1.
What is the InChIKey of 5-bromo-3-methoxy-1H-1,2,4-triazole?
The InChIKey is GZNWPBNTUMRPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrN3O/c1-8-3-5-2(4)6-7-3/h1H3,(H,5,6,7).
What are the key properties of 5-bromo-3-methoxy-1H-1,2,4-triazole?
5-bromo-3-methoxy-1H-1,2,4-triazole has a molecular weight of 177.99 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxy-1H-1,2,4-triazole is sourced from PubChem (CID 56737790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).