1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole

C14H10N6O4S — CID 90683117

IUPAC1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1ccc(CSc2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H10N6O4S/c21-19(22)12-3-1-10(2-4-12)9-25-14-15-16-17-18(14)11-5-7-13(8-6-11)20(23)24/h1-8H,9H2
InChIKeyYUPBAVOVIMVUII-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.77
Rot. Bonds6

About 1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole

1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole (PubChem CID 90683117) has the molecular formula C14H10N6O4S and a molecular weight of 358.34 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
PubChem CID90683117
Molecular FormulaC14H10N6O4S
Molecular Weight358.34 g/mol
Exact Mass358.05
IUPAC Name1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1ccc(CSc2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H10N6O4S/c21-19(22)12-3-1-10(2-4-12)9-25-14-15-16-17-18(14)11-5-7-13(8-6-11)20(23)24/h1-8H,9H2
InChIKeyYUPBAVOVIMVUII-UHFFFAOYSA-N
XLogP2.77
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole 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 1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole (CID 90683117) is 1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole is O=[N+]([O-])c1ccc(CSc2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is YUPBAVOVIMVUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O4S/c21-19(22)12-3-1-10(2-4-12)9-25-14-15-16-17-18(14)11-5-7-13(8-6-11)20(23)24/h1-8H,9H2.
What are the key properties of 1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole?
1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 358.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-5-[(4-nitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 90683117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).