CID 134789854

C11H13ClN4O3S — CID 134789854

IUPAC—
SMILESO=C1CN([S+](=O)([O-])C2CC2)CCN1c1ccc(Cl)nn1
InChIInChI=1S/C11H13ClN4O3S/c12-9-3-4-10(14-13-9)16-6-5-15(7-11(16)17)20(18,19)8-1-2-8/h3-4,8H,1-2,5-7H2
InChIKeyCEGHVUKSADBSLY-UHFFFAOYSA-N
MW316.77 g/mol
LogP0.49
Rot. Bonds3

About CID 134789854

CID 134789854 (PubChem CID 134789854) has the molecular formula C11H13ClN4O3S and a molecular weight of 316.77 g/mol.

Molecular Properties

Compound NameCID 134789854
PubChem CID134789854
Molecular FormulaC11H13ClN4O3S
Molecular Weight316.77 g/mol
Exact Mass316.04
IUPAC Name—
SMILESO=C1CN([S+](=O)([O-])C2CC2)CCN1c1ccc(Cl)nn1
InChIInChI=1S/C11H13ClN4O3S/c12-9-3-4-10(14-13-9)16-6-5-15(7-11(16)17)20(18,19)8-1-2-8/h3-4,8H,1-2,5-7H2
InChIKeyCEGHVUKSADBSLY-UHFFFAOYSA-N
XLogP0.49
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 50.49
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 134789854?
The IUPAC name of CID 134789854 (CID 134789854) is not available.
What is the SMILES notation for CID 134789854?
The canonical SMILES for CID 134789854 is O=C1CN([S+](=O)([O-])C2CC2)CCN1c1ccc(Cl)nn1.
What is the InChIKey of CID 134789854?
The InChIKey is CEGHVUKSADBSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O3S/c12-9-3-4-10(14-13-9)16-6-5-15(7-11(16)17)20(18,19)8-1-2-8/h3-4,8H,1-2,5-7H2.
What are the key properties of CID 134789854?
CID 134789854 has a molecular weight of 316.77 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789854 is sourced from PubChem (CID 134789854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).