4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole

C22H15Cl2N5O4S — CID 151170664

IUPAC4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H15Cl2N5O4S/c23-19-7-6-15(8-20(19)24)13-34-22-26-25-21(27(22)12-14-4-2-1-3-5-14)16-9-17(28(30)31)11-18(10-16)29(32)33/h1-11H,12-13H2
InChIKeyNCEWDOREDOGEOD-UHFFFAOYSA-N
MW516.37 g/mol
LogP6.41
Rot. Bonds8

About 4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole

4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole (PubChem CID 151170664) has the molecular formula C22H15Cl2N5O4S and a molecular weight of 516.37 g/mol. Its IUPAC name is 4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
PubChem CID151170664
Molecular FormulaC22H15Cl2N5O4S
Molecular Weight516.37 g/mol
Exact Mass515.02
IUPAC Name4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H15Cl2N5O4S/c23-19-7-6-15(8-20(19)24)13-34-22-26-25-21(27(22)12-14-4-2-1-3-5-14)16-9-17(28(30)31)11-18(10-16)29(32)33/h1-11H,12-13H2
InChIKeyNCEWDOREDOGEOD-UHFFFAOYSA-N
XLogP6.41
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.37
LogP ≤ 56.41
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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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole (CID 151170664) is 4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole is O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2Cc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole?
The InChIKey is NCEWDOREDOGEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N5O4S/c23-19-7-6-15(8-20(19)24)13-34-22-26-25-21(27(22)12-14-4-2-1-3-5-14)16-9-17(28(30)31)11-18(10-16)29(32)33/h1-11H,12-13H2.
What are the key properties of 4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole?
4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole has a molecular weight of 516.37 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 151170664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).