2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C30H24N4OS3 — CID 4585418

IUPAC2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(SCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2-c2ccccc2)cc1
InChIInChI=1S/C30H24N4OS3/c1-21-15-17-23(18-16-21)36-19-28-31-32-30(33(28)22-9-3-2-4-10-22)37-20-29(35)34-24-11-5-7-13-26(24)38-27-14-8-6-12-25(27)34/h2-18H,19-20H2,1H3
InChIKeyWUPSWORCJILCKW-UHFFFAOYSA-N
MW552.75 g/mol
LogP7.79
Rot. Bonds7

About 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 4585418) has the molecular formula C30H24N4OS3 and a molecular weight of 552.75 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID4585418
Molecular FormulaC30H24N4OS3
Molecular Weight552.75 g/mol
Exact Mass552.11
IUPAC Name2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(SCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2-c2ccccc2)cc1
InChIInChI=1S/C30H24N4OS3/c1-21-15-17-23(18-16-21)36-19-28-31-32-30(33(28)22-9-3-2-4-10-22)37-20-29(35)34-24-11-5-7-13-26(24)38-27-14-8-6-12-25(27)34/h2-18H,19-20H2,1H3
InChIKeyWUPSWORCJILCKW-UHFFFAOYSA-N
XLogP7.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 7862578
1-Phenothiazin-10-yl-2-(5-pyridin-4-yl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 1735482
2-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 2301970
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 2975287
10-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-10H-phenothiazine
CID 1212264
2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1021305
4-((5-(4-chlorobenzylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)methyl)-6-(trifluoromethyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 54584874
1-Phenothiazin-10-yl-2-(5-p-tolyl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 1329792
N-(4-Methylphenyl)-2-((5-(((4-methylphenyl)sulfanyl)methyl)-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 3266727
2-({4-(3-Methylphenyl)-5-[(phenylsulfanyl)methyl]-4H-1,2,4-triazol-3-YL}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3665904
2-((4-(3-Methylphenyl)-5-(((4-methylphenyl)sulfanyl)methyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 3695553
N-Mesityl-2-({4-(3-methylphenyl)-5-[(phenylsulfanyl)methyl]-4H-1,2,4-triazol-3-YL}sulfanyl)acetamide
CID 3758984

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 4585418) is 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is Cc1ccc(SCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is WUPSWORCJILCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4OS3/c1-21-15-17-23(18-16-21)36-19-28-31-32-30(33(28)22-9-3-2-4-10-22)37-20-29(35)34-24-11-5-7-13-26(24)38-27-14-8-6-12-25(27)34/h2-18H,19-20H2,1H3.
What are the key properties of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 552.75 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 4585418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).