2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C25H22FN5OS2 — CID 1133062

IUPAC2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H22FN5OS2/c1-2-30-23(15-27-18-13-11-17(26)12-14-18)28-29-25(30)33-16-24(32)31-19-7-3-5-9-21(19)34-22-10-6-4-8-20(22)31/h3-14,27H,2,15-16H2,1H3
InChIKeyPCEQBBMSVOUKJB-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.97
Rot. Bonds7

About 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 1133062) has the molecular formula C25H22FN5OS2 and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID1133062
Molecular FormulaC25H22FN5OS2
Molecular Weight491.62 g/mol
Exact Mass491.12
IUPAC Name2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H22FN5OS2/c1-2-30-23(15-27-18-13-11-17(26)12-14-18)28-29-25(30)33-16-24(32)31-19-7-3-5-9-21(19)34-22-10-6-4-8-20(22)31/h3-14,27H,2,15-16H2,1H3
InChIKeyPCEQBBMSVOUKJB-UHFFFAOYSA-N
XLogP5.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 646104
2-methyl-N-[[4-methyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 1315872
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 2975287
N-Benzyl-2-{4-benzyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 3168576
2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-phenylacetamide
CID 5307439
N-(2-fluorophenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308647
N-(4-fluorophenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5308754
N-cyclohexyl-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5309158
10-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-10H-phenothiazine
CID 1212264
N,N-Diethyl-2-{5-[(4-fluoro-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1173390
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 70682109

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 1133062) is 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is PCEQBBMSVOUKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5OS2/c1-2-30-23(15-27-18-13-11-17(26)12-14-18)28-29-25(30)33-16-24(32)31-19-7-3-5-9-21(19)34-22-10-6-4-8-20(22)31/h3-14,27H,2,15-16H2,1H3.
What are the key properties of 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 491.62 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1133062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).