1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C24H20N4OS2 — CID 990250

IUPAC1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C24H20N4OS2/c1-17(29)16-30-24-26-25-23(28(24)18-9-3-2-4-10-18)15-27-19-11-5-7-13-21(19)31-22-14-8-6-12-20(22)27/h2-14H,15-16H2,1H3
InChIKeyMVMMTSHIVCWXRT-UHFFFAOYSA-N
MW444.59 g/mol
LogP5.75
Rot. Bonds6

About 1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 990250) has the molecular formula C24H20N4OS2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID990250
Molecular FormulaC24H20N4OS2
Molecular Weight444.59 g/mol
Exact Mass444.11
IUPAC Name1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C24H20N4OS2/c1-17(29)16-30-24-26-25-23(28(24)18-9-3-2-4-10-18)15-27-19-11-5-7-13-21(19)31-22-14-8-6-12-20(22)27/h2-14H,15-16H2,1H3
InChIKeyMVMMTSHIVCWXRT-UHFFFAOYSA-N
XLogP5.75
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 990250) is 1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)n1-c1ccccc1.
What is the InChIKey of 1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is MVMMTSHIVCWXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS2/c1-17(29)16-30-24-26-25-23(28(24)18-9-3-2-4-10-18)15-27-19-11-5-7-13-21(19)31-22-14-8-6-12-20(22)27/h2-14H,15-16H2,1H3.
What are the key properties of 1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 444.59 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(phenothiazin-10-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 990250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).