CID 134794876

C12H14N4O2S — CID 134794876

IUPAC—
SMILESC[S+](=O)([O-])N1CCn2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C12H14N4O2S/c1-19(17,18)15-7-8-16-11(9-15)13-14-12(16)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyWVRHTVOZLBSOEN-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.94
Rot. Bonds2

About CID 134794876

CID 134794876 (PubChem CID 134794876) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol.

Molecular Properties

Compound NameCID 134794876
PubChem CID134794876
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name—
SMILESC[S+](=O)([O-])N1CCn2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C12H14N4O2S/c1-19(17,18)15-7-8-16-11(9-15)13-14-12(16)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyWVRHTVOZLBSOEN-UHFFFAOYSA-N
XLogP0.94
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134794876?
The IUPAC name of CID 134794876 (CID 134794876) is not available.
What is the SMILES notation for CID 134794876?
The canonical SMILES for CID 134794876 is C[S+](=O)([O-])N1CCn2c(nnc2-c2ccccc2)C1.
What is the InChIKey of CID 134794876?
The InChIKey is WVRHTVOZLBSOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-19(17,18)15-7-8-16-11(9-15)13-14-12(16)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of CID 134794876?
CID 134794876 has a molecular weight of 278.34 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794876 is sourced from PubChem (CID 134794876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).