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

C23H25N5O3S — CID 78347913

IUPAC6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(-n2c(CC3CC(=O)NC(=O)N3)nnc2SCc2cc(C)ccc2C)cc1
InChIInChI=1S/C23H25N5O3S/c1-14-4-5-15(2)16(10-14)13-32-23-27-26-20(11-17-12-21(29)25-22(30)24-17)28(23)18-6-8-19(31-3)9-7-18/h4-10,17H,11-13H2,1-3H3,(H2,24,25,29,30)
InChIKeyQCBNQIYTDGFKLL-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.33
Rot. Bonds7

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

6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 78347913) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
PubChem CID78347913
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(-n2c(CC3CC(=O)NC(=O)N3)nnc2SCc2cc(C)ccc2C)cc1
InChIInChI=1S/C23H25N5O3S/c1-14-4-5-15(2)16(10-14)13-32-23-27-26-20(11-17-12-21(29)25-22(30)24-17)28(23)18-6-8-19(31-3)9-7-18/h4-10,17H,11-13H2,1-3H3,(H2,24,25,29,30)
InChIKeyQCBNQIYTDGFKLL-UHFFFAOYSA-N
XLogP3.33
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78314014
6-[[4-(3-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78344587
6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78354818
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 78351236
2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 78352436
6-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78342037
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole
CID 2038918
6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78372794
2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 78316296
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799287
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78374898
6-[[4-(4-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78355549

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione (CID 78347913) is 6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione is COc1ccc(-n2c(CC3CC(=O)NC(=O)N3)nnc2SCc2cc(C)ccc2C)cc1.
What is the InChIKey of 6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is QCBNQIYTDGFKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-14-4-5-15(2)16(10-14)13-32-23-27-26-20(11-17-12-21(29)25-22(30)24-17)28(23)18-6-8-19(31-3)9-7-18/h4-10,17H,11-13H2,1-3H3,(H2,24,25,29,30).
What are the key properties of 6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 451.55 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 78347913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).