CID 134800140

C12H17N5O2S — CID 134800140

IUPAC—
SMILESC[S+](=O)([O-])N1CCCN(c2ccnc3ccnn23)CC1
InChIInChI=1S/C12H17N5O2S/c1-20(18,19)16-8-2-7-15(9-10-16)12-4-5-13-11-3-6-14-17(11)12/h3-6H,2,7-10H2,1H3
InChIKeyUHTWGUAXNUXGFH-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.42
Rot. Bonds2

About CID 134800140

CID 134800140 (PubChem CID 134800140) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol.

Molecular Properties

Compound NameCID 134800140
PubChem CID134800140
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name—
SMILESC[S+](=O)([O-])N1CCCN(c2ccnc3ccnn23)CC1
InChIInChI=1S/C12H17N5O2S/c1-20(18,19)16-8-2-7-15(9-10-16)12-4-5-13-11-3-6-14-17(11)12/h3-6H,2,7-10H2,1H3
InChIKeyUHTWGUAXNUXGFH-UHFFFAOYSA-N
XLogP0.42
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.42
H-Bond Donors ≤ 50
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 134800140?
The IUPAC name of CID 134800140 (CID 134800140) is not available.
What is the SMILES notation for CID 134800140?
The canonical SMILES for CID 134800140 is C[S+](=O)([O-])N1CCCN(c2ccnc3ccnn23)CC1.
What is the InChIKey of CID 134800140?
The InChIKey is UHTWGUAXNUXGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-20(18,19)16-8-2-7-15(9-10-16)12-4-5-13-11-3-6-14-17(11)12/h3-6H,2,7-10H2,1H3.
What are the key properties of CID 134800140?
CID 134800140 has a molecular weight of 295.37 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134800140 is sourced from PubChem (CID 134800140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).