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

C23H18N4OS2 — CID 1329792

IUPAC2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(-c2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)n[nH]2)cc1
InChIInChI=1S/C23H18N4OS2/c1-15-10-12-16(13-11-15)22-24-23(26-25-22)29-14-21(28)27-17-6-2-4-8-19(17)30-20-9-5-3-7-18(20)27/h2-13H,14H2,1H3,(H,24,25,26)
InChIKeyWHGRAAUHUFOFGK-UHFFFAOYSA-N
MW430.56 g/mol
LogP5.70
Rot. Bonds4

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

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 1329792) has the molecular formula C23H18N4OS2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID1329792
Molecular FormulaC23H18N4OS2
Molecular Weight430.56 g/mol
Exact Mass430.09
IUPAC Name2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(-c2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)n[nH]2)cc1
InChIInChI=1S/C23H18N4OS2/c1-15-10-12-16(13-11-15)22-24-23(26-25-22)29-14-21(28)27-17-6-2-4-8-19(17)30-20-9-5-3-7-18(20)27/h2-13H,14H2,1H3,(H,24,25,26)
InChIKeyWHGRAAUHUFOFGK-UHFFFAOYSA-N
XLogP5.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 1329792) is 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is Cc1ccc(-c2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is WHGRAAUHUFOFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS2/c1-15-10-12-16(13-11-15)22-24-23(26-25-22)29-14-21(28)27-17-6-2-4-8-19(17)30-20-9-5-3-7-18(20)27/h2-13H,14H2,1H3,(H,24,25,26).
What are the key properties of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 430.56 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1329792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).