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

C21H19Cl2N5O3S — CID 78354818

IUPAC6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCOc1cccc(-n2c(CC3CC(=O)NC(=O)N3)nnc2SCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H19Cl2N5O3S/c1-31-16-4-2-3-15(10-16)28-18(8-14-9-19(29)25-20(30)24-14)26-27-21(28)32-11-12-5-6-13(22)7-17(12)23/h2-7,10,14H,8-9,11H2,1H3,(H2,24,25,29,30)
InChIKeyBINOCNBDQQOKOB-UHFFFAOYSA-N
MW492.39 g/mol
LogP4.02
Rot. Bonds7

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

6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 78354818) has the molecular formula C21H19Cl2N5O3S and a molecular weight of 492.39 g/mol. Its IUPAC name is 6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
PubChem CID78354818
Molecular FormulaC21H19Cl2N5O3S
Molecular Weight492.39 g/mol
Exact Mass491.06
IUPAC Name6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCOc1cccc(-n2c(CC3CC(=O)NC(=O)N3)nnc2SCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H19Cl2N5O3S/c1-31-16-4-2-3-15(10-16)28-18(8-14-9-19(29)25-20(30)24-14)26-27-21(28)32-11-12-5-6-13(22)7-17(12)23/h2-7,10,14H,8-9,11H2,1H3,(H2,24,25,29,30)
InChIKeyBINOCNBDQQOKOB-UHFFFAOYSA-N
XLogP4.02
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.39
LogP ≤ 54.02
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
N-(4-chlorophenyl)-2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78350986
6-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78347913
6-[[4-(3-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78344587
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 78347999
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-(3-methoxyphenyl)acetamide
CID 78352436
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-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 78326167
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-[[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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione (CID 78354818) is 6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione is COc1cccc(-n2c(CC3CC(=O)NC(=O)N3)nnc2SCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is BINOCNBDQQOKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3S/c1-31-16-4-2-3-15(10-16)28-18(8-14-9-19(29)25-20(30)24-14)26-27-21(28)32-11-12-5-6-13(22)7-17(12)23/h2-7,10,14H,8-9,11H2,1H3,(H2,24,25,29,30).
What are the key properties of 6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 492.39 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 78354818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).