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

C28H20N4OS2 — CID 2301970

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H20N4OS2/c33-26(32-22-15-7-9-17-24(22)35-25-18-10-8-16-23(25)32)19-34-28-30-29-27(20-11-3-1-4-12-20)31(28)21-13-5-2-6-14-21/h1-18H,19H2
InChIKeyJOAHJYBQRBIVIB-UHFFFAOYSA-N
MW492.63 g/mol
LogP6.86
Rot. Bonds5

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 2301970) has the molecular formula C28H20N4OS2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID2301970
Molecular FormulaC28H20N4OS2
Molecular Weight492.63 g/mol
Exact Mass492.11
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H20N4OS2/c33-26(32-22-15-7-9-17-24(22)35-25-18-10-8-16-23(25)32)19-34-28-30-29-27(20-11-3-1-4-12-20)31(28)21-13-5-2-6-14-21/h1-18H,19H2
InChIKeyJOAHJYBQRBIVIB-UHFFFAOYSA-N
XLogP6.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone (CID 2301970) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is JOAHJYBQRBIVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4OS2/c33-26(32-22-15-7-9-17-24(22)35-25-18-10-8-16-23(25)32)19-34-28-30-29-27(20-11-3-1-4-12-20)31(28)21-13-5-2-6-14-21/h1-18H,19H2.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 492.63 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 2301970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).