3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole

C22H17N5O4S — CID 155561602

IUPAC3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(Cn2c(SCc3ccccc3)nnc2-c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H17N5O4S/c28-26(29)19-11-17(12-20(13-19)27(30)31)14-25-21(18-9-5-2-6-10-18)23-24-22(25)32-15-16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeyJQYUUJZCSUQDCK-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.10
Rot. Bonds8

About 3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole

3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole (PubChem CID 155561602) has the molecular formula C22H17N5O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole
PubChem CID155561602
Molecular FormulaC22H17N5O4S
Molecular Weight447.48 g/mol
Exact Mass447.10
IUPAC Name3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(Cn2c(SCc3ccccc3)nnc2-c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H17N5O4S/c28-26(29)19-11-17(12-20(13-19)27(30)31)14-25-21(18-9-5-2-6-10-18)23-24-22(25)32-15-16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeyJQYUUJZCSUQDCK-UHFFFAOYSA-N
XLogP5.10
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.10
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-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-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

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole (CID 155561602) is 3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole is O=[N+]([O-])c1cc(Cn2c(SCc3ccccc3)nnc2-c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole?
The InChIKey is JQYUUJZCSUQDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S/c28-26(29)19-11-17(12-20(13-19)27(30)31)14-25-21(18-9-5-2-6-10-18)23-24-22(25)32-15-16-7-3-1-4-8-16/h1-13H,14-15H2.
What are the key properties of 3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole?
3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole has a molecular weight of 447.48 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-[(3,5-dinitrophenyl)methyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 155561602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).