2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one

C13H11BrN6O — CID 135432704

IUPAC2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/n1cnnc1
InChIInChI=1S/C13H11BrN6O/c1-9-12(6-17-19-7-15-16-8-19)13(21)20(18-9)11-4-2-10(14)3-5-11/h2-8,18H,1H3/b17-6+
InChIKeyGIBLTEGGVYZBCQ-UBKPWBPPSA-N
MW347.18 g/mol
LogP1.71
Rot. Bonds3

About 2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one

2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one (PubChem CID 135432704) has the molecular formula C13H11BrN6O and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one
PubChem CID135432704
Molecular FormulaC13H11BrN6O
Molecular Weight347.18 g/mol
Exact Mass346.02
IUPAC Name2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/n1cnnc1
InChIInChI=1S/C13H11BrN6O/c1-9-12(6-17-19-7-15-16-8-19)13(21)20(18-9)11-4-2-10(14)3-5-11/h2-8,18H,1H3/b17-6+
InChIKeyGIBLTEGGVYZBCQ-UBKPWBPPSA-N
XLogP1.71
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one (CID 135432704) is 2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/n1cnnc1.
What is the InChIKey of 2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one?
The InChIKey is GIBLTEGGVYZBCQ-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H11BrN6O/c1-9-12(6-17-19-7-15-16-8-19)13(21)20(18-9)11-4-2-10(14)3-5-11/h2-8,18H,1H3/b17-6+.
What are the key properties of 2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one?
2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one has a molecular weight of 347.18 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135432704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).