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

C17H16N6O3S — CID 5275042

IUPAC2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C17H16N6O3S/c1-11-6-5-9-14(12(11)2)22-17(19-20-21-22)27-10-16(24)18-13-7-3-4-8-15(13)23(25)26/h3-9H,10H2,1-2H3,(H,18,24)
InChIKeyYBACPZXGPYGOSY-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.92
Rot. Bonds6

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

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 5275042) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID5275042
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C17H16N6O3S/c1-11-6-5-9-14(12(11)2)22-17(19-20-21-22)27-10-16(24)18-13-7-3-4-8-15(13)23(25)26/h3-9H,10H2,1-2H3,(H,18,24)
InChIKeyYBACPZXGPYGOSY-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 5275042) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is Cc1cccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is YBACPZXGPYGOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-11-6-5-9-14(12(11)2)22-17(19-20-21-22)27-10-16(24)18-13-7-3-4-8-15(13)23(25)26/h3-9H,10H2,1-2H3,(H,18,24).
What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-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-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).