CID 134798876

C17H16F3N5O2S — CID 134798876

IUPAC—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCN(c2ccnc3ccnn23)CC1
InChIInChI=1S/C17H16F3N5O2S/c18-17(19,20)13-2-1-3-14(12-13)28(26,27)24-10-8-23(9-11-24)16-5-6-21-15-4-7-22-25(15)16/h1-7,12H,8-11H2
InChIKeyGISGESPKDRKJCT-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.47
Rot. Bonds3

About CID 134798876

CID 134798876 (PubChem CID 134798876) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol.

Molecular Properties

Compound NameCID 134798876
PubChem CID134798876
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCN(c2ccnc3ccnn23)CC1
InChIInChI=1S/C17H16F3N5O2S/c18-17(19,20)13-2-1-3-14(12-13)28(26,27)24-10-8-23(9-11-24)16-5-6-21-15-4-7-22-25(15)16/h1-7,12H,8-11H2
InChIKeyGISGESPKDRKJCT-UHFFFAOYSA-N
XLogP2.47
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.47
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 134798876?
The IUPAC name of CID 134798876 (CID 134798876) is not available.
What is the SMILES notation for CID 134798876?
The canonical SMILES for CID 134798876 is O=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCN(c2ccnc3ccnn23)CC1.
What is the InChIKey of CID 134798876?
The InChIKey is GISGESPKDRKJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c18-17(19,20)13-2-1-3-14(12-13)28(26,27)24-10-8-23(9-11-24)16-5-6-21-15-4-7-22-25(15)16/h1-7,12H,8-11H2.
What are the key properties of CID 134798876?
CID 134798876 has a molecular weight of 411.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134798876 is sourced from PubChem (CID 134798876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).