CID 142402002

C13H13ClN3O3S+ — CID 142402002

IUPAC—
SMILESO=C(NCc1ccncc1)Nc1ccc([S+](=O)(O)Cl)cc1
InChIInChI=1S/C13H12ClN3O3S/c14-21(19,20)12-3-1-11(2-4-12)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2-,16,17,18,19,20)/p+1
InChIKeyMRGSBRYWAXCLTQ-UHFFFAOYSA-O
MW326.79 g/mol
LogP2.89
Rot. Bonds4

About CID 142402002

CID 142402002 (PubChem CID 142402002) has the molecular formula C13H13ClN3O3S+ and a molecular weight of 326.79 g/mol.

Molecular Properties

Compound NameCID 142402002
PubChem CID142402002
Molecular FormulaC13H13ClN3O3S+
Molecular Weight326.79 g/mol
Exact Mass326.04
IUPAC Name—
SMILESO=C(NCc1ccncc1)Nc1ccc([S+](=O)(O)Cl)cc1
InChIInChI=1S/C13H12ClN3O3S/c14-21(19,20)12-3-1-11(2-4-12)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2-,16,17,18,19,20)/p+1
InChIKeyMRGSBRYWAXCLTQ-UHFFFAOYSA-O
XLogP2.89
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 142402002?
The IUPAC name of CID 142402002 (CID 142402002) is not available.
What is the SMILES notation for CID 142402002?
The canonical SMILES for CID 142402002 is O=C(NCc1ccncc1)Nc1ccc([S+](=O)(O)Cl)cc1.
What is the InChIKey of CID 142402002?
The InChIKey is MRGSBRYWAXCLTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12ClN3O3S/c14-21(19,20)12-3-1-11(2-4-12)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2-,16,17,18,19,20)/p+1.
What are the key properties of CID 142402002?
CID 142402002 has a molecular weight of 326.79 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142402002 is sourced from PubChem (CID 142402002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).