CID 134799916

C12H17N5O2S — CID 134799916

IUPAC—
SMILESC[S+](=O)([O-])NC1CCCN(c2ccnc3ccnn23)C1
InChIInChI=1S/C12H17N5O2S/c1-20(18,19)15-10-3-2-8-16(9-10)12-5-6-13-11-4-7-14-17(11)12/h4-7,10H,2-3,8-9H2,1H3,(H-,15,18,19)
InChIKeyQLNSSRHQVPKEBV-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.46
Rot. Bonds3

About CID 134799916

CID 134799916 (PubChem CID 134799916) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol.

Molecular Properties

Compound NameCID 134799916
PubChem CID134799916
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name—
SMILESC[S+](=O)([O-])NC1CCCN(c2ccnc3ccnn23)C1
InChIInChI=1S/C12H17N5O2S/c1-20(18,19)15-10-3-2-8-16(9-10)12-5-6-13-11-4-7-14-17(11)12/h4-7,10H,2-3,8-9H2,1H3,(H-,15,18,19)
InChIKeyQLNSSRHQVPKEBV-UHFFFAOYSA-N
XLogP0.46
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 134799916?
The IUPAC name of CID 134799916 (CID 134799916) is not available.
What is the SMILES notation for CID 134799916?
The canonical SMILES for CID 134799916 is C[S+](=O)([O-])NC1CCCN(c2ccnc3ccnn23)C1.
What is the InChIKey of CID 134799916?
The InChIKey is QLNSSRHQVPKEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-20(18,19)15-10-3-2-8-16(9-10)12-5-6-13-11-4-7-14-17(11)12/h4-7,10H,2-3,8-9H2,1H3,(H-,15,18,19).
What are the key properties of CID 134799916?
CID 134799916 has a molecular weight of 295.37 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134799916 is sourced from PubChem (CID 134799916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).