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

C16H14FN3O2 — CID 142737407

IUPAC4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccccc1Cc1n[nH]c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C16H14FN3O2/c1-22-14-8-3-2-5-11(14)9-15-18-19-16(21)20(15)13-7-4-6-12(17)10-13/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyIYKQVKONGPWXJX-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.30
Rot. Bonds4

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

4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 142737407) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID142737407
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccccc1Cc1n[nH]c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C16H14FN3O2/c1-22-14-8-3-2-5-11(14)9-15-18-19-16(21)20(15)13-7-4-6-12(17)10-13/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyIYKQVKONGPWXJX-UHFFFAOYSA-N
XLogP2.30
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 142737407) is 4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is COc1ccccc1Cc1n[nH]c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is IYKQVKONGPWXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-22-14-8-3-2-5-11(14)9-15-18-19-16(21)20(15)13-7-4-6-12(17)10-13/h2-8,10H,9H2,1H3,(H,19,21).
What are the key properties of 4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 299.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142737407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).