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

C17H17FN4O2 — CID 135636883

IUPAC2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(NCc2nn(Cc3ccc(F)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C17H17FN4O2/c1-24-15-8-6-14(7-9-15)19-10-16-20-17(23)22(21-16)11-12-2-4-13(18)5-3-12/h2-9,19H,10-11H2,1H3,(H,20,21,23)
InChIKeyBEEFHFBAOTVIJM-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.38
Rot. Bonds6

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

2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one (PubChem CID 135636883) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one
PubChem CID135636883
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(NCc2nn(Cc3ccc(F)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C17H17FN4O2/c1-24-15-8-6-14(7-9-15)19-10-16-20-17(23)22(21-16)11-12-2-4-13(18)5-3-12/h2-9,19H,10-11H2,1H3,(H,20,21,23)
InChIKeyBEEFHFBAOTVIJM-UHFFFAOYSA-N
XLogP2.38
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one (CID 135636883) is 2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one is COc1ccc(NCc2nn(Cc3ccc(F)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is BEEFHFBAOTVIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-24-15-8-6-14(7-9-15)19-10-16-20-17(23)22(21-16)11-12-2-4-13(18)5-3-12/h2-9,19H,10-11H2,1H3,(H,20,21,23).
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one?
2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 328.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135636883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).