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

C10H8BrClN4O2 — CID 705693

IUPAC1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone
SMILESNc1nncn1C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C10H8BrClN4O2/c11-6-1-2-8(7(12)3-6)18-4-9(17)16-5-14-15-10(16)13/h1-3,5H,4H2,(H2,13,15)
InChIKeyXTRXPRDRDOXPLF-UHFFFAOYSA-N
MW331.56 g/mol
LogP2.00
Rot. Bonds3

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

1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone (PubChem CID 705693) has the molecular formula C10H8BrClN4O2 and a molecular weight of 331.56 g/mol. Its IUPAC name is 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone
PubChem CID705693
Molecular FormulaC10H8BrClN4O2
Molecular Weight331.56 g/mol
Exact Mass329.95
IUPAC Name1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone
SMILESNc1nncn1C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C10H8BrClN4O2/c11-6-1-2-8(7(12)3-6)18-4-9(17)16-5-14-15-10(16)13/h1-3,5H,4H2,(H2,13,15)
InChIKeyXTRXPRDRDOXPLF-UHFFFAOYSA-N
XLogP2.00
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.56
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone?
The IUPAC name of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone (CID 705693) is 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone.
What is the SMILES notation for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone?
The canonical SMILES for 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone is Nc1nncn1C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone?
The InChIKey is XTRXPRDRDOXPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN4O2/c11-6-1-2-8(7(12)3-6)18-4-9(17)16-5-14-15-10(16)13/h1-3,5H,4H2,(H2,13,15).
What are the key properties of 1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone?
1-(3-amino-1,2,4-triazol-4-yl)-2-(4-bromo-2-chlorophenoxy)ethanone has a molecular weight of 331.56 g/mol, XLogP of 2.00, 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-bromo-2-chlorophenoxy)ethanone is sourced from PubChem (CID 705693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).