5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine

C12H8N6O2S — CID 790824

IUPAC5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine
SMILESO=[N+]([O-])c1ccc(Sc2nnnn2-c2ccccc2)nc1
InChIInChI=1S/C12H8N6O2S/c19-18(20)10-6-7-11(13-8-10)21-12-14-15-16-17(12)9-4-2-1-3-5-9/h1-8H
InChIKeyGVKPTFNFTYYQMY-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.12
Rot. Bonds4

About 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine

5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine (PubChem CID 790824) has the molecular formula C12H8N6O2S and a molecular weight of 300.30 g/mol. Its IUPAC name is 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine.

Molecular Properties

Compound Name5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine
PubChem CID790824
Molecular FormulaC12H8N6O2S
Molecular Weight300.30 g/mol
Exact Mass300.04
IUPAC Name5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine
SMILESO=[N+]([O-])c1ccc(Sc2nnnn2-c2ccccc2)nc1
InChIInChI=1S/C12H8N6O2S/c19-18(20)10-6-7-11(13-8-10)21-12-14-15-16-17(12)9-4-2-1-3-5-9/h1-8H
InChIKeyGVKPTFNFTYYQMY-UHFFFAOYSA-N
XLogP2.12
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
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 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine 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 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine?
The IUPAC name of 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine (CID 790824) is 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine.
What is the SMILES notation for 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine?
The canonical SMILES for 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine is O=[N+]([O-])c1ccc(Sc2nnnn2-c2ccccc2)nc1.
What is the InChIKey of 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine?
The InChIKey is GVKPTFNFTYYQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O2S/c19-18(20)10-6-7-11(13-8-10)21-12-14-15-16-17(12)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine?
5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine has a molecular weight of 300.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylpyridine is sourced from PubChem (CID 790824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).