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

C27H20N4OS3 — CID 23943449

IUPAC2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(-n2c(SCC(=O)N3c4ccccc4Sc4ccccc43)nnc2-c2cccs2)cc1
InChIInChI=1S/C27H20N4OS3/c1-18-12-14-19(15-13-18)30-26(24-11-6-16-33-24)28-29-27(30)34-17-25(32)31-20-7-2-4-9-22(20)35-23-10-5-3-8-21(23)31/h2-16H,17H2,1H3
InChIKeyJHMGYRFZPXYLSC-UHFFFAOYSA-N
MW512.69 g/mol
LogP7.23
Rot. Bonds5

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

2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 23943449) has the molecular formula C27H20N4OS3 and a molecular weight of 512.69 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID23943449
Molecular FormulaC27H20N4OS3
Molecular Weight512.69 g/mol
Exact Mass512.08
IUPAC Name2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(-n2c(SCC(=O)N3c4ccccc4Sc4ccccc43)nnc2-c2cccs2)cc1
InChIInChI=1S/C27H20N4OS3/c1-18-12-14-19(15-13-18)30-26(24-11-6-16-33-24)28-29-27(30)34-17-25(32)31-20-7-2-4-9-22(20)35-23-10-5-3-8-21(23)31/h2-16H,17H2,1H3
InChIKeyJHMGYRFZPXYLSC-UHFFFAOYSA-N
XLogP7.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2404896
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2194317
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2815356
N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4233598
2-[[4-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 855786
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41394857
N-(4-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3723761
methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696
N-[2-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2044535
propan-2-yl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7846554

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 23943449) is 2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is Cc1ccc(-n2c(SCC(=O)N3c4ccccc4Sc4ccccc43)nnc2-c2cccs2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is JHMGYRFZPXYLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4OS3/c1-18-12-14-19(15-13-18)30-26(24-11-6-16-33-24)28-29-27(30)34-17-25(32)31-20-7-2-4-9-22(20)35-23-10-5-3-8-21(23)31/h2-16H,17H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 512.69 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 23943449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).