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

C9H9BrN4O — CID 135632496

IUPAC3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C9H9BrN4O/c10-6-1-3-7(4-2-6)11-5-8-12-9(15)14-13-8/h1-4,11H,5H2,(H2,12,13,14,15)
InChIKeyWHXXEKSMAMWYJH-UHFFFAOYSA-N
MW269.10 g/mol
LogP1.47
Rot. Bonds3

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

3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135632496) has the molecular formula C9H9BrN4O and a molecular weight of 269.10 g/mol. Its IUPAC name is 3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135632496
Molecular FormulaC9H9BrN4O
Molecular Weight269.10 g/mol
Exact Mass268.00
IUPAC Name3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2ccc(Br)cc2)[nH]1
InChIInChI=1S/C9H9BrN4O/c10-6-1-3-7(4-2-6)11-5-8-12-9(15)14-13-8/h1-4,11H,5H2,(H2,12,13,14,15)
InChIKeyWHXXEKSMAMWYJH-UHFFFAOYSA-N
XLogP1.47
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135632496) is 3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CNc2ccc(Br)cc2)[nH]1.
What is the InChIKey of 3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is WHXXEKSMAMWYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O/c10-6-1-3-7(4-2-6)11-5-8-12-9(15)14-13-8/h1-4,11H,5H2,(H2,12,13,14,15).
What are the key properties of 3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 269.10 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromoanilino)methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135632496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).