5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine

C9H17BrN4O — CID 103098448

IUPAC5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine
SMILESCC(C)CCOCCn1nc(N)nc1Br
InChIInChI=1S/C9H17BrN4O/c1-7(2)3-5-15-6-4-14-8(10)12-9(11)13-14/h7H,3-6H2,1-2H3,(H2,11,13)
InChIKeyUBPCLBADQOPRAQ-UHFFFAOYSA-N
MW277.17 g/mol
LogP1.69
Rot. Bonds6

About 5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine

5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine (PubChem CID 103098448) has the molecular formula C9H17BrN4O and a molecular weight of 277.17 g/mol. Its IUPAC name is 5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine
PubChem CID103098448
Molecular FormulaC9H17BrN4O
Molecular Weight277.17 g/mol
Exact Mass276.06
IUPAC Name5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine
SMILESCC(C)CCOCCn1nc(N)nc1Br
InChIInChI=1S/C9H17BrN4O/c1-7(2)3-5-15-6-4-14-8(10)12-9(11)13-14/h7H,3-6H2,1-2H3,(H2,11,13)
InChIKeyUBPCLBADQOPRAQ-UHFFFAOYSA-N
XLogP1.69
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine (CID 103098448) is 5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine is CC(C)CCOCCn1nc(N)nc1Br.
What is the InChIKey of 5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine?
The InChIKey is UBPCLBADQOPRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN4O/c1-7(2)3-5-15-6-4-14-8(10)12-9(11)13-14/h7H,3-6H2,1-2H3,(H2,11,13).
What are the key properties of 5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine?
5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine has a molecular weight of 277.17 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 103098448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).