2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide

C20H16N6O3S — CID 5275143

IUPAC2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide
SMILESO=C(CSCc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O3S/c27-20(21-16-9-3-4-10-18(16)26(28)29)13-30-12-19-22-23-24-25(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-11H,12-13H2,(H,21,27)
InChIKeyZRVZFVAQZQGYIO-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.60
Rot. Bonds7

About 2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide

2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 5275143) has the molecular formula C20H16N6O3S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID5275143
Molecular FormulaC20H16N6O3S
Molecular Weight420.45 g/mol
Exact Mass420.10
IUPAC Name2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide
SMILESO=C(CSCc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O3S/c27-20(21-16-9-3-4-10-18(16)26(28)29)13-30-12-19-22-23-24-25(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-11H,12-13H2,(H,21,27)
InChIKeyZRVZFVAQZQGYIO-UHFFFAOYSA-N
XLogP3.60
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.60
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-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide (CID 5275143) is 2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide is O=C(CSCc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is ZRVZFVAQZQGYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3S/c27-20(21-16-9-3-4-10-18(16)26(28)29)13-30-12-19-22-23-24-25(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-11H,12-13H2,(H,21,27).
What are the key properties of 2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide?
2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 420.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-naphthalen-1-yltetrazol-5-yl)methylsulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).