5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one

C10H11BrN4O — CID 136954441

IUPAC5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one
SMILESNCCc1nn(-c2ccc(Br)cc2)c(=O)[nH]1
InChIInChI=1S/C10H11BrN4O/c11-7-1-3-8(4-2-7)15-10(16)13-9(14-15)5-6-12/h1-4H,5-6,12H2,(H,13,14,16)
InChIKeyIORAYXNRMFXHBF-UHFFFAOYSA-N
MW283.13 g/mol
LogP0.82
Rot. Bonds3

About 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one

5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 136954441) has the molecular formula C10H11BrN4O and a molecular weight of 283.13 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one
PubChem CID136954441
Molecular FormulaC10H11BrN4O
Molecular Weight283.13 g/mol
Exact Mass282.01
IUPAC Name5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one
SMILESNCCc1nn(-c2ccc(Br)cc2)c(=O)[nH]1
InChIInChI=1S/C10H11BrN4O/c11-7-1-3-8(4-2-7)15-10(16)13-9(14-15)5-6-12/h1-4H,5-6,12H2,(H,13,14,16)
InChIKeyIORAYXNRMFXHBF-UHFFFAOYSA-N
XLogP0.82
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one (CID 136954441) is 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one is NCCc1nn(-c2ccc(Br)cc2)c(=O)[nH]1.
What is the InChIKey of 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is IORAYXNRMFXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O/c11-7-1-3-8(4-2-7)15-10(16)13-9(14-15)5-6-12/h1-4H,5-6,12H2,(H,13,14,16).
What are the key properties of 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one?
5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 283.13 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2-(4-bromophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136954441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).