5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole

C14H11N5O2S — CID 90683116

IUPAC5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2SCc2ccccc2)cc1
InChIInChI=1S/C14H11N5O2S/c20-19(21)13-8-6-12(7-9-13)18-14(15-16-17-18)22-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyUNVBLNNDNBIZSF-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.86
Rot. Bonds5

About 5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole

5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole (PubChem CID 90683116) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole.

Molecular Properties

Compound Name5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole
PubChem CID90683116
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2SCc2ccccc2)cc1
InChIInChI=1S/C14H11N5O2S/c20-19(21)13-8-6-12(7-9-13)18-14(15-16-17-18)22-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyUNVBLNNDNBIZSF-UHFFFAOYSA-N
XLogP2.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-benzylsulfanyl-1-(4-nitrophenyl)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 5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole?
The IUPAC name of 5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole (CID 90683116) is 5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole.
What is the SMILES notation for 5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole?
The canonical SMILES for 5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole is O=[N+]([O-])c1ccc(-n2nnnc2SCc2ccccc2)cc1.
What is the InChIKey of 5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole?
The InChIKey is UNVBLNNDNBIZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c20-19(21)13-8-6-12(7-9-13)18-14(15-16-17-18)22-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole?
5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole has a molecular weight of 313.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-1-(4-nitrophenyl)tetrazole is sourced from PubChem (CID 90683116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).