3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

C23H18N4O4S — CID 56666774

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIInChI=1S/C23H18N4O4S/c28-27(29)19-9-5-4-6-17(19)15-32-23-25-24-22(26(23)18-7-2-1-3-8-18)16-10-11-20-21(14-16)31-13-12-30-20/h1-11,14H,12-13,15H2
InChIKeyZWHHAVQVSUOQSM-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.91
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 56666774) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID56666774
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIInChI=1S/C23H18N4O4S/c28-27(29)19-9-5-4-6-17(19)15-32-23-25-24-22(26(23)18-7-2-1-3-8-18)16-10-11-20-21(14-16)31-13-12-30-20/h1-11,14H,12-13,15H2
InChIKeyZWHHAVQVSUOQSM-UHFFFAOYSA-N
XLogP4.91
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.91
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-Methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylthio]-1,2,4-triazole
CID 1424303
4-(4-Ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
3-(3,4-dimethoxyphenyl)-5-({[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-1,2,4-oxadiazole
CID 1250940
5-({[5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 1252572
4-(4-Methoxy-phenyl)-3-(4-nitro-benzylsulfanyl)-5-phenyl-4H-[1,2,4]triazole
CID 1416733
3-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
CID 2147825
3-(3,4-dimethoxyphenyl)-5-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazole
CID 2976605
3-(3,4-dimethoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,2,4-oxadiazole
CID 16013186
5-{[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 16013219
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 54754514
3-[(2-Chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56670208
4-(4-Ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2043942

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 56666774) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is O=[N+]([O-])c1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is ZWHHAVQVSUOQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c28-27(29)19-9-5-4-6-17(19)15-32-23-25-24-22(26(23)18-7-2-1-3-8-18)16-10-11-20-21(14-16)31-13-12-30-20/h1-11,14H,12-13,15H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 446.49 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 56666774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).