3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole

C24H20N4O4S — CID 42411553

IUPAC3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1cc2c(c(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)c1)OCOC2
InChIInChI=1S/C24H20N4O4S/c29-28(30)21-12-18-14-31-16-32-23(18)19(13-21)15-33-24-26-25-22(11-17-7-3-1-4-8-17)27(24)20-9-5-2-6-10-20/h1-10,12-13H,11,14-16H2
InChIKeyCCDZUERGEBGYHP-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.93
Rot. Bonds7

About 3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole

3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 42411553) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID42411553
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1cc2c(c(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)c1)OCOC2
InChIInChI=1S/C24H20N4O4S/c29-28(30)21-12-18-14-31-16-32-23(18)19(13-21)15-33-24-26-25-22(11-17-7-3-1-4-8-17)27(24)20-9-5-2-6-10-20/h1-10,12-13H,11,14-16H2
InChIKeyCCDZUERGEBGYHP-UHFFFAOYSA-N
XLogP4.93
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
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

4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2087843
3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 24521545
4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7742437
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 27763230
1-(4-ethoxyphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzimidazole
CID 5110095
3-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2423266
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504
4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24522007
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
3-[(4-ethylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2083633

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 42411553) is 3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole is O=[N+]([O-])c1cc2c(c(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)c1)OCOC2.
What is the InChIKey of 3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is CCDZUERGEBGYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c29-28(30)21-12-18-14-31-16-32-23(18)19(13-21)15-33-24-26-25-22(11-17-7-3-1-4-8-17)27(24)20-9-5-2-6-10-20/h1-10,12-13H,11,14-16H2.
What are the key properties of 3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 460.52 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 42411553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).