2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide

C16H13BrN6O3S — CID 5275050

IUPAC2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C16H13BrN6O3S/c1-10-6-7-13(11(17)8-10)22-16(19-20-21-22)27-9-15(24)18-12-4-2-3-5-14(12)23(25)26/h2-8H,9H2,1H3,(H,18,24)
InChIKeyYRMVKPSVXTVSAU-UHFFFAOYSA-N
MW449.29 g/mol
LogP3.37
Rot. Bonds6

About 2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide

2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 5275050) has the molecular formula C16H13BrN6O3S and a molecular weight of 449.29 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID5275050
Molecular FormulaC16H13BrN6O3S
Molecular Weight449.29 g/mol
Exact Mass448.00
IUPAC Name2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C16H13BrN6O3S/c1-10-6-7-13(11(17)8-10)22-16(19-20-21-22)27-9-15(24)18-12-4-2-3-5-14(12)23(25)26/h2-8H,9H2,1H3,(H,18,24)
InChIKeyYRMVKPSVXTVSAU-UHFFFAOYSA-N
XLogP3.37
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.37
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

2-[1-(2-bromo-4,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275067
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 2982401
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide
CID 7877741
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 18874148
N-(2-bromophenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2609156
N-(2-methyl-6-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646147
N-(5-chloro-2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757140
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 2485744
N-(2,6-dibromo-4-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2388271
N-(2-chloro-4-methylphenyl)-2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5275184
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
N-(2,6-dibromo-4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 35659472

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 5275050) is 2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of 2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is YRMVKPSVXTVSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN6O3S/c1-10-6-7-13(11(17)8-10)22-16(19-20-21-22)27-9-15(24)18-12-4-2-3-5-14(12)23(25)26/h2-8H,9H2,1H3,(H,18,24).
What are the key properties of 2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 449.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).