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

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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).