6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione

C20H18BrN5O2S — CID 78372794

IUPAC6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
SMILESO=C1CC(Cc2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)NC(=O)N1
InChIInChI=1S/C20H18BrN5O2S/c21-14-8-6-13(7-9-14)12-29-20-25-24-17(26(20)16-4-2-1-3-5-16)10-15-11-18(27)23-19(28)22-15/h1-9,15H,10-12H2,(H2,22,23,27,28)
InChIKeyDRMQGHFIEHDGOD-UHFFFAOYSA-N
MW472.37 g/mol
LogP3.46
Rot. Bonds6

About 6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione

6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 78372794) has the molecular formula C20H18BrN5O2S and a molecular weight of 472.37 g/mol. Its IUPAC name is 6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
PubChem CID78372794
Molecular FormulaC20H18BrN5O2S
Molecular Weight472.37 g/mol
Exact Mass471.04
IUPAC Name6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
SMILESO=C1CC(Cc2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)NC(=O)N1
InChIInChI=1S/C20H18BrN5O2S/c21-14-8-6-13(7-9-14)12-29-20-25-24-17(26(20)16-4-2-1-3-5-16)10-15-11-18(27)23-19(28)22-15/h1-9,15H,10-12H2,(H2,22,23,27,28)
InChIKeyDRMQGHFIEHDGOD-UHFFFAOYSA-N
XLogP3.46
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

6-[[4-(3-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78344587
6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78315434
6-[[4-(4-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78355549
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 78316410
6-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78342037
methyl 2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 78374475
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 78327710
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 78326167
6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78354818
3-[(4-bromophenyl)methylsulfinylmethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1483512
6-[[4-(4-chlorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78341287
6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78347913

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione (CID 78372794) is 6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione is O=C1CC(Cc2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)NC(=O)N1.
What is the InChIKey of 6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is DRMQGHFIEHDGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2S/c21-14-8-6-13(7-9-14)12-29-20-25-24-17(26(20)16-4-2-1-3-5-16)10-15-11-18(27)23-19(28)22-15/h1-9,15H,10-12H2,(H2,22,23,27,28).
What are the key properties of 6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 472.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 78372794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).