2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol

C21H25F3N4OS — CID 162578071

IUPAC2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol
SMILESOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CN1
InChIInChI=1S/C21H25F3N4OS/c22-21(23,24)16-6-7-20-18(14-16)28(17-4-1-2-5-19(17)30-20)9-3-8-26-10-11-27(12-13-29)25-15-26/h1-2,4-7,14,25,29H,3,8-13,15H2
InChIKeyYPITVUBAARYHHC-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.77
Rot. Bonds6

About 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol

2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol (PubChem CID 162578071) has the molecular formula C21H25F3N4OS and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol
PubChem CID162578071
Molecular FormulaC21H25F3N4OS
Molecular Weight438.52 g/mol
Exact Mass438.17
IUPAC Name2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol
SMILESOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CN1
InChIInChI=1S/C21H25F3N4OS/c22-21(23,24)16-6-7-20-18(14-16)28(17-4-1-2-5-19(17)30-20)9-3-8-26-10-11-27(12-13-29)25-15-26/h1-2,4-7,14,25,29H,3,8-13,15H2
InChIKeyYPITVUBAARYHHC-UHFFFAOYSA-N
XLogP3.77
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol with MolForge

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Related Compounds

10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 154273971
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
bis((Z)-but-2-enedioic acid);10-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine
CID 10175468
N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 25010340
(Z)-octadec-9-enoic acid;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
CID 70357908
10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54603272

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol (CID 162578071) is 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol is OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CN1.
What is the InChIKey of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol?
The InChIKey is YPITVUBAARYHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4OS/c22-21(23,24)16-6-7-20-18(14-16)28(17-4-1-2-5-19(17)30-20)9-3-8-26-10-11-27(12-13-29)25-15-26/h1-2,4-7,14,25,29H,3,8-13,15H2.
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol?
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol has a molecular weight of 438.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol is sourced from PubChem (CID 162578071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).