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

C23H18N4O4S — CID 1239634

IUPAC3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H18N4O4S/c28-27(29)18-12-10-16(11-13-18)15-32-23-25-24-22(26(23)17-6-2-1-3-7-17)21-14-30-19-8-4-5-9-20(19)31-21/h1-13,21H,14-15H2/t21-/m1/s1
InChIKeyUXNXJTVLPUJCHH-OAQYLSRUSA-N
MW446.49 g/mol
LogP4.98
Rot. Bonds6

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

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 1239634) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID1239634
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H18N4O4S/c28-27(29)18-12-10-16(11-13-18)15-32-23-25-24-22(26(23)17-6-2-1-3-7-17)21-14-30-19-8-4-5-9-20(19)31-21/h1-13,21H,14-15H2/t21-/m1/s1
InChIKeyUXNXJTVLPUJCHH-OAQYLSRUSA-N
XLogP4.98
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 ≤ 54.98
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'}

Analyze 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2347451
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1039930
2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2898012
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 1316625
1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2496608
N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16764975
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 43001517
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2415831
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole
CID 46672765
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2659873
3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 42971415

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 1239634) is 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is O=[N+]([O-])c1ccc(CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is UXNXJTVLPUJCHH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18N4O4S/c28-27(29)18-12-10-16(11-13-18)15-32-23-25-24-22(26(23)17-6-2-1-3-7-17)21-14-30-19-8-4-5-9-20(19)31-21/h1-13,21H,14-15H2/t21-/m1/s1.
What are the key properties of 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 446.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 1239634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).