2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one

C17H16BrFN4O — CID 11567316

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one
SMILESCNCc1ccc(-n2cnn(Cc3ccc(Br)cc3F)c2=O)cc1
InChIInChI=1S/C17H16BrFN4O/c1-20-9-12-2-6-15(7-3-12)22-11-21-23(17(22)24)10-13-4-5-14(18)8-16(13)19/h2-8,11,20H,9-10H2,1H3
InChIKeyYJMDPQIWPJGMIF-UHFFFAOYSA-N
MW391.24 g/mol
LogP2.70
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one

2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 11567316) has the molecular formula C17H16BrFN4O and a molecular weight of 391.24 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID11567316
Molecular FormulaC17H16BrFN4O
Molecular Weight391.24 g/mol
Exact Mass390.05
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one
SMILESCNCc1ccc(-n2cnn(Cc3ccc(Br)cc3F)c2=O)cc1
InChIInChI=1S/C17H16BrFN4O/c1-20-9-12-2-6-15(7-3-12)22-11-21-23(17(22)24)10-13-4-5-14(18)8-16(13)19/h2-8,11,20H,9-10H2,1H3
InChIKeyYJMDPQIWPJGMIF-UHFFFAOYSA-N
XLogP2.70
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one (CID 11567316) is 2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one is CNCc1ccc(-n2cnn(Cc3ccc(Br)cc3F)c2=O)cc1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is YJMDPQIWPJGMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O/c1-20-9-12-2-6-15(7-3-12)22-11-21-23(17(22)24)10-13-4-5-14(18)8-16(13)19/h2-8,11,20H,9-10H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one?
2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 391.24 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 11567316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).