3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

C17H16FN3O3 — CID 142737410

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cc2n[nH]c(=O)n2-c2ccccc2F)cc1OC
InChIInChI=1S/C17H16FN3O3/c1-23-14-8-7-11(9-15(14)24-2)10-16-19-20-17(22)21(16)13-6-4-3-5-12(13)18/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyZWFQXPJQTVXJQA-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.31
Rot. Bonds5

About 3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 142737410) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID142737410
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cc2n[nH]c(=O)n2-c2ccccc2F)cc1OC
InChIInChI=1S/C17H16FN3O3/c1-23-14-8-7-11(9-15(14)24-2)10-16-19-20-17(22)21(16)13-6-4-3-5-12(13)18/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyZWFQXPJQTVXJQA-UHFFFAOYSA-N
XLogP2.31
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 142737410) is 3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is COc1ccc(Cc2n[nH]c(=O)n2-c2ccccc2F)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ZWFQXPJQTVXJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-23-14-8-7-11(9-15(14)24-2)10-16-19-20-17(22)21(16)13-6-4-3-5-12(13)18/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 329.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142737410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).