CID 163691789

C7H5AlIN4S — CID 163691789

IUPAC—
SMILESI[Al]Nc1nccc(-c2nccs2)n1
InChIInChI=1S/C7H5N4S.Al.HI/c8-7-10-2-1-5(11-7)6-9-3-4-12-6;;/h1-4H,(H-,8,10,11);;1H/q-1;+2;/p-1
InChIKeyPXRTUWWTGRXQLM-UHFFFAOYSA-M
MW331.10 g/mol
LogP1.98
Rot. Bonds3

About CID 163691789

CID 163691789 (PubChem CID 163691789) has the molecular formula C7H5AlIN4S and a molecular weight of 331.10 g/mol.

Molecular Properties

Compound NameCID 163691789
PubChem CID163691789
Molecular FormulaC7H5AlIN4S
Molecular Weight331.10 g/mol
Exact Mass330.91
IUPAC Name—
SMILESI[Al]Nc1nccc(-c2nccs2)n1
InChIInChI=1S/C7H5N4S.Al.HI/c8-7-10-2-1-5(11-7)6-9-3-4-12-6;;/h1-4H,(H-,8,10,11);;1H/q-1;+2;/p-1
InChIKeyPXRTUWWTGRXQLM-UHFFFAOYSA-M
XLogP1.98
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.10
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze CID 163691789 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 CID 163691789?
The IUPAC name of CID 163691789 (CID 163691789) is not available.
What is the SMILES notation for CID 163691789?
The canonical SMILES for CID 163691789 is I[Al]Nc1nccc(-c2nccs2)n1.
What is the InChIKey of CID 163691789?
The InChIKey is PXRTUWWTGRXQLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5N4S.Al.HI/c8-7-10-2-1-5(11-7)6-9-3-4-12-6;;/h1-4H,(H-,8,10,11);;1H/q-1;+2;/p-1.
What are the key properties of CID 163691789?
CID 163691789 has a molecular weight of 331.10 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163691789 is sourced from PubChem (CID 163691789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).