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

C23H20N6O3S — CID 5275052

IUPAC2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCc1ccccc1-c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C23H20N6O3S/c1-15-7-3-4-8-18(15)17-11-12-20(16(2)13-17)28-23(25-26-27-28)33-14-22(30)24-19-9-5-6-10-21(19)29(31)32/h3-13H,14H2,1-2H3,(H,24,30)
InChIKeyAIKUMWRETHNJOH-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.59
Rot. Bonds7

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

2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 5275052) has the molecular formula C23H20N6O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID5275052
Molecular FormulaC23H20N6O3S
Molecular Weight460.52 g/mol
Exact Mass460.13
IUPAC Name2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCc1ccccc1-c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C23H20N6O3S/c1-15-7-3-4-8-18(15)17-11-12-20(16(2)13-17)28-23(25-26-27-28)33-14-22(30)24-19-9-5-6-10-21(19)29(31)32/h3-13H,14H2,1-2H3,(H,24,30)
InChIKeyAIKUMWRETHNJOH-UHFFFAOYSA-N
XLogP4.59
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 5275052) is 2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is Cc1ccccc1-c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is AIKUMWRETHNJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S/c1-15-7-3-4-8-18(15)17-11-12-20(16(2)13-17)28-23(25-26-27-28)33-14-22(30)24-19-9-5-6-10-21(19)29(31)32/h3-13H,14H2,1-2H3,(H,24,30).
What are the key properties of 2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 460.52 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-methyl-4-(2-methylphenyl)phenyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).