4-(4-bromophenyl)-1H-1,2,4-triazol-5-one

C8H6BrN3O — CID 1480135

IUPAC4-(4-bromophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(Br)cc1
InChIInChI=1S/C8H6BrN3O/c9-6-1-3-7(4-2-6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
InChIKeyXZOFKUWCLXPJBZ-UHFFFAOYSA-N
MW240.06 g/mol
LogP1.32
Rot. Bonds1

About 4-(4-bromophenyl)-1H-1,2,4-triazol-5-one

4-(4-bromophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 1480135) has the molecular formula C8H6BrN3O and a molecular weight of 240.06 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-1H-1,2,4-triazol-5-one
PubChem CID1480135
Molecular FormulaC8H6BrN3O
Molecular Weight240.06 g/mol
Exact Mass238.97
IUPAC Name4-(4-bromophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(Br)cc1
InChIInChI=1S/C8H6BrN3O/c9-6-1-3-7(4-2-6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
InChIKeyXZOFKUWCLXPJBZ-UHFFFAOYSA-N
XLogP1.32
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromophenyl)-1H-1,2,4-triazol-5-one (CID 1480135) is 4-(4-bromophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is XZOFKUWCLXPJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O/c9-6-1-3-7(4-2-6)12-5-10-11-8(12)13/h1-5H,(H,11,13).
What are the key properties of 4-(4-bromophenyl)-1H-1,2,4-triazol-5-one?
4-(4-bromophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 240.06 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 1480135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).