N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine

C13H17BrN4O2 — CID 167861886

IUPACN-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine
SMILESCOCCOC(C)c1nc(Nc2cccc(Br)c2)n[nH]1
InChIInChI=1S/C13H17BrN4O2/c1-9(20-7-6-19-2)12-16-13(18-17-12)15-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyLDZOICXJJRKKHF-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.03
Rot. Bonds7

About N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine

N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine (PubChem CID 167861886) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine
PubChem CID167861886
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC NameN-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine
SMILESCOCCOC(C)c1nc(Nc2cccc(Br)c2)n[nH]1
InChIInChI=1S/C13H17BrN4O2/c1-9(20-7-6-19-2)12-16-13(18-17-12)15-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyLDZOICXJJRKKHF-UHFFFAOYSA-N
XLogP3.03
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.03
H-Bond Donors ≤ 52
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 N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine (CID 167861886) is N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine is COCCOC(C)c1nc(Nc2cccc(Br)c2)n[nH]1.
What is the InChIKey of N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is LDZOICXJJRKKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-9(20-7-6-19-2)12-16-13(18-17-12)15-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine?
N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 341.21 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-5-[1-(2-methoxyethoxy)ethyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 167861886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).