5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one

C11H13BrN4O — CID 135632315

IUPAC5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
SMILESCCn1nc(CNc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C11H13BrN4O/c1-2-16-11(17)14-10(15-16)7-13-9-5-3-8(12)4-6-9/h3-6,13H,2,7H2,1H3,(H,14,15,17)
InChIKeyFZGCUGGPHLLUOV-UHFFFAOYSA-N
MW297.16 g/mol
LogP1.97
Rot. Bonds4

About 5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one

5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one (PubChem CID 135632315) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is 5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
PubChem CID135632315
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC Name5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
SMILESCCn1nc(CNc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C11H13BrN4O/c1-2-16-11(17)14-10(15-16)7-13-9-5-3-8(12)4-6-9/h3-6,13H,2,7H2,1H3,(H,14,15,17)
InChIKeyFZGCUGGPHLLUOV-UHFFFAOYSA-N
XLogP1.97
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(4-bromoanilino)methyl]-2-ethyl-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

Related Compounds

5-[(4-bromoanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
CID 135632262
5-[(4-chloroanilino)methyl]-2-prop-2-enyl-4H-1,2,4-triazol-3-one
CID 135658854
5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one
CID 135658227
5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one
CID 135658218
5-[(4-fluoroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-4H-1,2,4-triazol-3-one
CID 135658647
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62125641
5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
CID 171482338
5-[(3-chloroanilino)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4H-1,2,4-triazol-3-one
CID 135633006
3-[(4-bromoanilino)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 1421774
2-[[5-[(4-bromoanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 25219153
N-(4-bromophenyl)-2-ethylpyrazole-3-carboxamide
CID 1225480
4-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
CID 79578438

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one (CID 135632315) is 5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one is CCn1nc(CNc2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of 5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one?
The InChIKey is FZGCUGGPHLLUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c1-2-16-11(17)14-10(15-16)7-13-9-5-3-8(12)4-6-9/h3-6,13H,2,7H2,1H3,(H,14,15,17).
What are the key properties of 5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one?
5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one has a molecular weight of 297.16 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromoanilino)methyl]-2-ethyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135632315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).