4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide

C15H11BrN6O3S — CID 39127432

IUPAC4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide
SMILESCSc1nnnn1-c1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H11BrN6O3S/c1-26-15-18-19-20-21(15)11-4-2-3-10(8-11)17-14(23)9-5-6-12(16)13(7-9)22(24)25/h2-8H,1H3,(H,17,23)
InChIKeyLVGVOKNQJOWEEL-UHFFFAOYSA-N
MW435.26 g/mol
LogP3.31
Rot. Bonds5

About 4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide

4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide (PubChem CID 39127432) has the molecular formula C15H11BrN6O3S and a molecular weight of 435.26 g/mol. Its IUPAC name is 4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide
PubChem CID39127432
Molecular FormulaC15H11BrN6O3S
Molecular Weight435.26 g/mol
Exact Mass433.98
IUPAC Name4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide
SMILESCSc1nnnn1-c1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H11BrN6O3S/c1-26-15-18-19-20-21(15)11-4-2-3-10(8-11)17-14(23)9-5-6-12(16)13(7-9)22(24)25/h2-8H,1H3,(H,17,23)
InChIKeyLVGVOKNQJOWEEL-UHFFFAOYSA-N
XLogP3.31
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 53.31
H-Bond Donors ≤ 51
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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Related Compounds

N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
4-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679629
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 51078036
3-(dimethylamino)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679896
2-bromo-5-methoxy-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 39127304
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
5-bromo-2-chloro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 39126999
2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 38680986
3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 55608986
4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 26177953
4-bromo-N-(4-carbamoylphenyl)-3-nitrobenzamide
CID 26636179
N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7770467

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide (CID 39127432) is 4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide is CSc1nnnn1-c1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide?
The InChIKey is LVGVOKNQJOWEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN6O3S/c1-26-15-18-19-20-21(15)11-4-2-3-10(8-11)17-14(23)9-5-6-12(16)13(7-9)22(24)25/h2-8H,1H3,(H,17,23).
What are the key properties of 4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide?
4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide has a molecular weight of 435.26 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 39127432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).