1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone

C10H9BrN4O2 — CID 937224

IUPAC1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone
SMILESNc1nncn1C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4O2/c11-7-1-3-8(4-2-7)17-5-9(16)15-6-13-14-10(15)12/h1-4,6H,5H2,(H2,12,14)
InChIKeyDJZLVLVJTSKLRA-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.34
Rot. Bonds3

About 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone

1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone (PubChem CID 937224) has the molecular formula C10H9BrN4O2 and a molecular weight of 297.11 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone
PubChem CID937224
Molecular FormulaC10H9BrN4O2
Molecular Weight297.11 g/mol
Exact Mass295.99
IUPAC Name1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone
SMILESNc1nncn1C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4O2/c11-7-1-3-8(4-2-7)17-5-9(16)15-6-13-14-10(15)12/h1-4,6H,5H2,(H2,12,14)
InChIKeyDJZLVLVJTSKLRA-UHFFFAOYSA-N
XLogP1.34
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone?
The IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone (CID 937224) is 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone is Nc1nncn1C(=O)COc1ccc(Br)cc1.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone?
The InChIKey is DJZLVLVJTSKLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O2/c11-7-1-3-8(4-2-7)17-5-9(16)15-6-13-14-10(15)12/h1-4,6H,5H2,(H2,12,14).
What are the key properties of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone?
1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone has a molecular weight of 297.11 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromophenoxy)ethanone is sourced from PubChem (CID 937224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).