3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

C16H13BrFN3O3 — CID 68591175

IUPAC3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1cc(OC)c(-c2n[nH]c(=O)n2-c2ccccc2F)cc1Br
InChIInChI=1S/C16H13BrFN3O3/c1-23-13-8-14(24-2)10(17)7-9(13)15-19-20-16(22)21(15)12-6-4-3-5-11(12)18/h3-8H,1-2H3,(H,20,22)
InChIKeyUCUBTIKXSQTVMD-UHFFFAOYSA-N
MW394.20 g/mol
LogP3.15
Rot. Bonds4

About 3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 68591175) has the molecular formula C16H13BrFN3O3 and a molecular weight of 394.20 g/mol. Its IUPAC name is 3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID68591175
Molecular FormulaC16H13BrFN3O3
Molecular Weight394.20 g/mol
Exact Mass393.01
IUPAC Name3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1cc(OC)c(-c2n[nH]c(=O)n2-c2ccccc2F)cc1Br
InChIInChI=1S/C16H13BrFN3O3/c1-23-13-8-14(24-2)10(17)7-9(13)15-19-20-16(22)21(15)12-6-4-3-5-11(12)18/h3-8H,1-2H3,(H,20,22)
InChIKeyUCUBTIKXSQTVMD-UHFFFAOYSA-N
XLogP3.15
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 68591175) is 3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is COc1cc(OC)c(-c2n[nH]c(=O)n2-c2ccccc2F)cc1Br.
What is the InChIKey of 3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is UCUBTIKXSQTVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3O3/c1-23-13-8-14(24-2)10(17)7-9(13)15-19-20-16(22)21(15)12-6-4-3-5-11(12)18/h3-8H,1-2H3,(H,20,22).
What are the key properties of 3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 394.20 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-dimethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 68591175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).