2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide

C17H16N6O3S — CID 2485744

IUPAC2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C17H16N6O3S/c1-11-6-7-15(12(2)8-11)22-17(19-20-21-22)27-10-16(24)18-13-4-3-5-14(9-13)23(25)26/h3-9H,10H2,1-2H3,(H,18,24)
InChIKeyWFBZLGAGVQTVBH-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.92
Rot. Bonds6

About 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide (PubChem CID 2485744) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide
PubChem CID2485744
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C17H16N6O3S/c1-11-6-7-15(12(2)8-11)22-17(19-20-21-22)27-10-16(24)18-13-4-3-5-14(9-13)23(25)26/h3-9H,10H2,1-2H3,(H,18,24)
InChIKeyWFBZLGAGVQTVBH-UHFFFAOYSA-N
XLogP2.92
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.92
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'}

Analyze 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16509717
3-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 8691769
1-(2,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 977337
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 3626261
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 8691758
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-nitrophenyl)acetamide
CID 7877741
N-(4-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4803407
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7225097
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 16509696
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3504562
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
N-(3,5-dimethylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5137050

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide (CID 2485744) is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide is Cc1ccc(-n2nnnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The InChIKey is WFBZLGAGVQTVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-11-6-7-15(12(2)8-11)22-17(19-20-21-22)27-10-16(24)18-13-4-3-5-14(9-13)23(25)26/h3-9H,10H2,1-2H3,(H,18,24).
What are the key properties of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide has a molecular weight of 384.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 2485744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).