5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine

C7H13BrN4O — CID 106452735

IUPAC5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine
SMILESCCCOCCn1nc(N)nc1Br
InChIInChI=1S/C7H13BrN4O/c1-2-4-13-5-3-12-6(8)10-7(9)11-12/h2-5H2,1H3,(H2,9,11)
InChIKeyUSJZPVBXUSMLDN-UHFFFAOYSA-N
MW249.11 g/mol
LogP1.05
Rot. Bonds5

About 5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine

5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine (PubChem CID 106452735) has the molecular formula C7H13BrN4O and a molecular weight of 249.11 g/mol. Its IUPAC name is 5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine
PubChem CID106452735
Molecular FormulaC7H13BrN4O
Molecular Weight249.11 g/mol
Exact Mass248.03
IUPAC Name5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine
SMILESCCCOCCn1nc(N)nc1Br
InChIInChI=1S/C7H13BrN4O/c1-2-4-13-5-3-12-6(8)10-7(9)11-12/h2-5H2,1H3,(H2,9,11)
InChIKeyUSJZPVBXUSMLDN-UHFFFAOYSA-N
XLogP1.05
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-amino-5-bromo-1,2,4-triazol-1-yl)ethoxy]ethanol
CID 103098445
5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine
CID 103098448
5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine
CID 103098728
5-bromo-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-3-amine
CID 103098625
5-bromo-1-(2-cyclopentyloxyethyl)-1,2,4-triazol-3-amine
CID 165480189
5-bromo-1-(2-methylsulfinylethyl)-1,2,4-triazol-3-amine
CID 130789722
methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate
CID 103098621
3,5-diethyl-1-(2-propoxyethyl)pyrazol-4-amine
CID 106452722
5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine
CID 165479454
5-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazol-3-amine
CID 103098470
5-bromo-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,4-triazol-3-amine
CID 165481819
3,5-dibromo-1-propyl-1,2,4-triazole
CID 75357833

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine (CID 106452735) is 5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine is CCCOCCn1nc(N)nc1Br.
What is the InChIKey of 5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine?
The InChIKey is USJZPVBXUSMLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN4O/c1-2-4-13-5-3-12-6(8)10-7(9)11-12/h2-5H2,1H3,(H2,9,11).
What are the key properties of 5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine?
5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine has a molecular weight of 249.11 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-propoxyethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 106452735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).