N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C15H12N6O3S — CID 2876978

IUPACN-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N6O3S/c22-14(16-12-8-4-5-9-13(12)21(23)24)10-25-15-17-18-19-20(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,22)
InChIKeyBVIFGFYKILTURQ-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.30
Rot. Bonds6

About N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 2876978) has the molecular formula C15H12N6O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID2876978
Molecular FormulaC15H12N6O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC NameN-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N6O3S/c22-14(16-12-8-4-5-9-13(12)21(23)24)10-25-15-17-18-19-20(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,22)
InChIKeyBVIFGFYKILTURQ-UHFFFAOYSA-N
XLogP2.30
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.30
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 N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide 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 N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 2876978) is N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is BVIFGFYKILTURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3S/c22-14(16-12-8-4-5-9-13(12)21(23)24)10-25-15-17-18-19-20(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,22).
What are the key properties of N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 356.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 2876978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).