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

C9H8BrN3O — CID 1487791

IUPAC4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C9H8BrN3O/c1-6-11-12-9(14)13(6)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14)
InChIKeyXLXZEMLCFRJAED-UHFFFAOYSA-N
MW254.09 g/mol
LogP1.63
Rot. Bonds1

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

4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 1487791) has the molecular formula C9H8BrN3O and a molecular weight of 254.09 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID1487791
Molecular FormulaC9H8BrN3O
Molecular Weight254.09 g/mol
Exact Mass252.99
IUPAC Name4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C9H8BrN3O/c1-6-11-12-9(14)13(6)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14)
InChIKeyXLXZEMLCFRJAED-UHFFFAOYSA-N
XLogP1.63
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one (CID 1487791) is 4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is XLXZEMLCFRJAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O/c1-6-11-12-9(14)13(6)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14).
What are the key properties of 4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one?
4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 254.09 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 1487791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).