2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide

C10H10N6O3S — CID 689210

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCn1nnnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N6O3S/c1-15-10(12-13-14-15)20-6-9(17)11-7-3-2-4-8(5-7)16(18)19/h2-5H,6H2,1H3,(H,11,17)
InChIKeyJWSRARLTSZLKKX-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.85
Rot. Bonds5

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide

2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide (PubChem CID 689210) has the molecular formula C10H10N6O3S and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
PubChem CID689210
Molecular FormulaC10H10N6O3S
Molecular Weight294.30 g/mol
Exact Mass294.05
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCn1nnnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N6O3S/c1-15-10(12-13-14-15)20-6-9(17)11-7-3-2-4-8(5-7)16(18)19/h2-5H,6H2,1H3,(H,11,17)
InChIKeyJWSRARLTSZLKKX-UHFFFAOYSA-N
XLogP0.85
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.85
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-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide (CID 689210) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide is Cn1nnnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The InChIKey is JWSRARLTSZLKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3S/c1-15-10(12-13-14-15)20-6-9(17)11-7-3-2-4-8(5-7)16(18)19/h2-5H,6H2,1H3,(H,11,17).
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide has a molecular weight of 294.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 689210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).