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

C24H20N4O2S2 — CID 2089777

IUPAC2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C
InChIInChI=1S/C24H20N4O2S2/c1-27-23(16-9-3-6-12-19(16)30-2)25-26-24(27)31-15-22(29)28-17-10-4-7-13-20(17)32-21-14-8-5-11-18(21)28/h3-14H,15H2,1-2H3
InChIKeyJWUMIVGEMSIVHN-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.41
Rot. Bonds5

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

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 2089777) has the molecular formula C24H20N4O2S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID2089777
Molecular FormulaC24H20N4O2S2
Molecular Weight460.58 g/mol
Exact Mass460.10
IUPAC Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C
InChIInChI=1S/C24H20N4O2S2/c1-27-23(16-9-3-6-12-19(16)30-2)25-26-24(27)31-15-22(29)28-17-10-4-7-13-20(17)32-21-14-8-5-11-18(21)28/h3-14H,15H2,1-2H3
InChIKeyJWUMIVGEMSIVHN-UHFFFAOYSA-N
XLogP5.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 39921658
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897399
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 7515663
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7897372
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6467886
4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931380
N-butyl-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40629726
N-(3,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15944419
1-(4-benzylpiperidin-1-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112782379
2-[[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 9341070
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9422064

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 2089777) is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is COc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is JWUMIVGEMSIVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S2/c1-27-23(16-9-3-6-12-19(16)30-2)25-26-24(27)31-15-22(29)28-17-10-4-7-13-20(17)32-21-14-8-5-11-18(21)28/h3-14H,15H2,1-2H3.
What are the key properties of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 460.58 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 2089777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).