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

C20H17FN6O4S — CID 78315434

IUPAC6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
SMILESO=C1CC(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccc(F)cc2)NC(=O)N1
InChIInChI=1S/C20H17FN6O4S/c21-13-3-7-15(8-4-13)26-17(9-14-10-18(28)23-19(29)22-14)24-25-20(26)32-11-12-1-5-16(6-2-12)27(30)31/h1-8,14H,9-11H2,(H2,22,23,28,29)
InChIKeyJBOOMXMACQSIHO-UHFFFAOYSA-N
MW456.46 g/mol
LogP2.75
Rot. Bonds7

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

6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 78315434) has the molecular formula C20H17FN6O4S and a molecular weight of 456.46 g/mol. Its IUPAC name is 6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
PubChem CID78315434
Molecular FormulaC20H17FN6O4S
Molecular Weight456.46 g/mol
Exact Mass456.10
IUPAC Name6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
SMILESO=C1CC(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccc(F)cc2)NC(=O)N1
InChIInChI=1S/C20H17FN6O4S/c21-13-3-7-15(8-4-13)26-17(9-14-10-18(28)23-19(29)22-14)24-25-20(26)32-11-12-1-5-16(6-2-12)27(30)31/h1-8,14H,9-11H2,(H2,22,23,28,29)
InChIKeyJBOOMXMACQSIHO-UHFFFAOYSA-N
XLogP2.75
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[4-(4-fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78355549
6-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78342037
6-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78372794
6-[[4-(3-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78344587
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746264
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 78345295
4-ethyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746298
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 78374841
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclopentanecarboxamide
CID 42745877
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
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 42659046
2-[[5-[(2,6-dioxo-1,3-diazinan-4-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 78343431

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione (CID 78315434) is 6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione is O=C1CC(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccc(F)cc2)NC(=O)N1.
What is the InChIKey of 6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is JBOOMXMACQSIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O4S/c21-13-3-7-15(8-4-13)26-17(9-14-10-18(28)23-19(29)22-14)24-25-20(26)32-11-12-1-5-16(6-2-12)27(30)31/h1-8,14H,9-11H2,(H2,22,23,28,29).
What are the key properties of 6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione?
6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 456.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 78315434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).