CID 134794322

C17H15F3N4O3S — CID 134794322

IUPAC—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCN(c2nc3ncccc3o2)CC1
InChIInChI=1S/C17H15F3N4O3S/c18-17(19,20)12-3-1-4-13(11-12)28(25,26)24-9-7-23(8-10-24)16-22-15-14(27-16)5-2-6-21-15/h1-6,11H,7-10H2
InChIKeyRTYDKJPGVAQZSY-UHFFFAOYSA-N
MW412.39 g/mol
LogP2.97
Rot. Bonds3

About CID 134794322

CID 134794322 (PubChem CID 134794322) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol.

Molecular Properties

Compound NameCID 134794322
PubChem CID134794322
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC Name—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCN(c2nc3ncccc3o2)CC1
InChIInChI=1S/C17H15F3N4O3S/c18-17(19,20)12-3-1-4-13(11-12)28(25,26)24-9-7-23(8-10-24)16-22-15-14(27-16)5-2-6-21-15/h1-6,11H,7-10H2
InChIKeyRTYDKJPGVAQZSY-UHFFFAOYSA-N
XLogP2.97
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.97
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 134794322?
The IUPAC name of CID 134794322 (CID 134794322) is not available.
What is the SMILES notation for CID 134794322?
The canonical SMILES for CID 134794322 is O=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCN(c2nc3ncccc3o2)CC1.
What is the InChIKey of CID 134794322?
The InChIKey is RTYDKJPGVAQZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c18-17(19,20)12-3-1-4-13(11-12)28(25,26)24-9-7-23(8-10-24)16-22-15-14(27-16)5-2-6-21-15/h1-6,11H,7-10H2.
What are the key properties of CID 134794322?
CID 134794322 has a molecular weight of 412.39 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794322 is sourced from PubChem (CID 134794322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).