6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

C21H22FN3OS — CID 135910107

IUPAC6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1ccc(Cc2nnc(SCc3cccc(F)c3)[nH]c2=O)cc1
InChIInChI=1S/C21H22FN3OS/c1-21(2,3)16-9-7-14(8-10-16)12-18-19(26)23-20(25-24-18)27-13-15-5-4-6-17(22)11-15/h4-11H,12-13H2,1-3H3,(H,23,25,26)
InChIKeyAQAORESIVZBYCX-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.48
Rot. Bonds5

About 6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one

6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 135910107) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID135910107
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1ccc(Cc2nnc(SCc3cccc(F)c3)[nH]c2=O)cc1
InChIInChI=1S/C21H22FN3OS/c1-21(2,3)16-9-7-14(8-10-16)12-18-19(26)23-20(25-24-18)27-13-15-5-4-6-17(22)11-15/h4-11H,12-13H2,1-3H3,(H,23,25,26)
InChIKeyAQAORESIVZBYCX-UHFFFAOYSA-N
XLogP4.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 135910107) is 6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is CC(C)(C)c1ccc(Cc2nnc(SCc3cccc(F)c3)[nH]c2=O)cc1.
What is the InChIKey of 6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is AQAORESIVZBYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-21(2,3)16-9-7-14(8-10-16)12-18-19(26)23-20(25-24-18)27-13-15-5-4-6-17(22)11-15/h4-11H,12-13H2,1-3H3,(H,23,25,26).
What are the key properties of 6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 383.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135910107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).