CID 174543855

C6H9F3N3O2S- — CID 174543855

IUPAC—
SMILESCc1cn(C)nc1C(F)(F)F.NS(=O)[O-]
InChIInChI=1S/C6H7F3N2.H3NO2S/c1-4-3-11(2)10-5(4)6(7,8)9;1-4(2)3/h3H,1-2H3;1H2,(H,2,3)/p-1
InChIKeyYNIUXJHAHNHBGH-UHFFFAOYSA-M
MW244.22 g/mol
LogP0.49
Rot. Bonds

About CID 174543855

CID 174543855 (PubChem CID 174543855) has the molecular formula C6H9F3N3O2S- and a molecular weight of 244.22 g/mol.

Molecular Properties

Compound NameCID 174543855
PubChem CID174543855
Molecular FormulaC6H9F3N3O2S-
Molecular Weight244.22 g/mol
Exact Mass244.04
IUPAC Name—
SMILESCc1cn(C)nc1C(F)(F)F.NS(=O)[O-]
InChIInChI=1S/C6H7F3N2.H3NO2S/c1-4-3-11(2)10-5(4)6(7,8)9;1-4(2)3/h3H,1-2H3;1H2,(H,2,3)/p-1
InChIKeyYNIUXJHAHNHBGH-UHFFFAOYSA-M
XLogP0.49
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174543855 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 174543855?
The IUPAC name of CID 174543855 (CID 174543855) is not available.
What is the SMILES notation for CID 174543855?
The canonical SMILES for CID 174543855 is Cc1cn(C)nc1C(F)(F)F.NS(=O)[O-].
What is the InChIKey of CID 174543855?
The InChIKey is YNIUXJHAHNHBGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7F3N2.H3NO2S/c1-4-3-11(2)10-5(4)6(7,8)9;1-4(2)3/h3H,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 174543855?
CID 174543855 has a molecular weight of 244.22 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174543855 is sourced from PubChem (CID 174543855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).