5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine

C9H9BrN4O — CID 117214203

IUPAC5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine
SMILESNc1n[nH]nc1COc1ccc(Br)cc1
InChIInChI=1S/C9H9BrN4O/c10-6-1-3-7(4-2-6)15-5-8-9(11)13-14-12-8/h1-4H,5H2,(H3,11,12,13,14)
InChIKeyHZDZXGIOXVVGBP-UHFFFAOYSA-N
MW269.10 g/mol
LogP1.73
Rot. Bonds3

About 5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine

5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine (PubChem CID 117214203) has the molecular formula C9H9BrN4O and a molecular weight of 269.10 g/mol. Its IUPAC name is 5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine.

Molecular Properties

Compound Name5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine
PubChem CID117214203
Molecular FormulaC9H9BrN4O
Molecular Weight269.10 g/mol
Exact Mass268.00
IUPAC Name5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine
SMILESNc1n[nH]nc1COc1ccc(Br)cc1
InChIInChI=1S/C9H9BrN4O/c10-6-1-3-7(4-2-6)15-5-8-9(11)13-14-12-8/h1-4H,5H2,(H3,11,12,13,14)
InChIKeyHZDZXGIOXVVGBP-UHFFFAOYSA-N
XLogP1.73
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine?
The IUPAC name of 5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine (CID 117214203) is 5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine.
What is the SMILES notation for 5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine?
The canonical SMILES for 5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine is Nc1n[nH]nc1COc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine?
The InChIKey is HZDZXGIOXVVGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O/c10-6-1-3-7(4-2-6)15-5-8-9(11)13-14-12-8/h1-4H,5H2,(H3,11,12,13,14).
What are the key properties of 5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine?
5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine has a molecular weight of 269.10 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenoxy)methyl]-2H-triazol-4-amine is sourced from PubChem (CID 117214203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).