CID 134796696

C17H19N5O2S — CID 134796696

IUPAC—
SMILESO=[S+]([O-])(c1ccccc1)N1CCCN(c2ccnc3ccnn23)CC1
InChIInChI=1S/C17H19N5O2S/c23-25(24,15-5-2-1-3-6-15)21-12-4-11-20(13-14-21)17-8-9-18-16-7-10-19-22(16)17/h1-3,5-10H,4,11-14H2
InChIKeyWAKLDOXWONVSPX-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.85
Rot. Bonds3

About CID 134796696

CID 134796696 (PubChem CID 134796696) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol.

Molecular Properties

Compound NameCID 134796696
PubChem CID134796696
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name—
SMILESO=[S+]([O-])(c1ccccc1)N1CCCN(c2ccnc3ccnn23)CC1
InChIInChI=1S/C17H19N5O2S/c23-25(24,15-5-2-1-3-6-15)21-12-4-11-20(13-14-21)17-8-9-18-16-7-10-19-22(16)17/h1-3,5-10H,4,11-14H2
InChIKeyWAKLDOXWONVSPX-UHFFFAOYSA-N
XLogP1.85
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 134796696 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 134796696?
The IUPAC name of CID 134796696 (CID 134796696) is not available.
What is the SMILES notation for CID 134796696?
The canonical SMILES for CID 134796696 is O=[S+]([O-])(c1ccccc1)N1CCCN(c2ccnc3ccnn23)CC1.
What is the InChIKey of CID 134796696?
The InChIKey is WAKLDOXWONVSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c23-25(24,15-5-2-1-3-6-15)21-12-4-11-20(13-14-21)17-8-9-18-16-7-10-19-22(16)17/h1-3,5-10H,4,11-14H2.
What are the key properties of CID 134796696?
CID 134796696 has a molecular weight of 357.44 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134796696 is sourced from PubChem (CID 134796696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).