3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one

C21H19N3O2S — CID 7539735

IUPAC3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one
SMILESCc1ccc(OCCCn2nnc3sc(-c4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C21H19N3O2S/c1-15-8-10-17(11-9-15)26-13-5-12-24-21(25)18-14-19(27-20(18)22-23-24)16-6-3-2-4-7-16/h2-4,6-11,14H,5,12-13H2,1H3
InChIKeyCTXGKISOBIPXOG-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.30
Rot. Bonds6

About 3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one

3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one (PubChem CID 7539735) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one.

Molecular Properties

Compound Name3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one
PubChem CID7539735
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one
SMILESCc1ccc(OCCCn2nnc3sc(-c4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C21H19N3O2S/c1-15-8-10-17(11-9-15)26-13-5-12-24-21(25)18-14-19(27-20(18)22-23-24)16-6-3-2-4-7-16/h2-4,6-11,14H,5,12-13H2,1H3
InChIKeyCTXGKISOBIPXOG-UHFFFAOYSA-N
XLogP4.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one?
The IUPAC name of 3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one (CID 7539735) is 3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one.
What is the SMILES notation for 3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one?
The canonical SMILES for 3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one is Cc1ccc(OCCCn2nnc3sc(-c4ccccc4)cc3c2=O)cc1.
What is the InChIKey of 3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one?
The InChIKey is CTXGKISOBIPXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-15-8-10-17(11-9-15)26-13-5-12-24-21(25)18-14-19(27-20(18)22-23-24)16-6-3-2-4-7-16/h2-4,6-11,14H,5,12-13H2,1H3.
What are the key properties of 3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one?
3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one has a molecular weight of 377.47 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenoxy)propyl]-6-phenylthieno[2,3-d]triazin-4-one is sourced from PubChem (CID 7539735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).