2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C21H19F3N4OS — CID 72945530

IUPAC2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCCCCc1cn(CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)nn1
InChIInChI=1S/C21H19F3N4OS/c1-2-3-6-15-12-27(26-25-15)13-20(29)28-16-7-4-5-8-18(16)30-19-10-9-14(11-17(19)28)21(22,23)24/h4-5,7-12H,2-3,6,13H2,1H3
InChIKeyLWFAGBYESAWEDO-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.47
Rot. Bonds5

About 2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 72945530) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID72945530
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCCCCc1cn(CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)nn1
InChIInChI=1S/C21H19F3N4OS/c1-2-3-6-15-12-27(26-25-15)13-20(29)28-16-7-4-5-8-18(16)30-19-10-9-14(11-17(19)28)21(22,23)24/h4-5,7-12H,2-3,6,13H2,1H3
InChIKeyLWFAGBYESAWEDO-UHFFFAOYSA-N
XLogP5.47
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone 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 2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 72945530) is 2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is CCCCc1cn(CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)nn1.
What is the InChIKey of 2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is LWFAGBYESAWEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-2-3-6-15-12-27(26-25-15)13-20(29)28-16-7-4-5-8-18(16)30-19-10-9-14(11-17(19)28)21(22,23)24/h4-5,7-12H,2-3,6,13H2,1H3.
What are the key properties of 2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 432.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 72945530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).