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

C24H20N4OS2 — CID 7022172

IUPAC2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(CN2c3ccccc3Sc3ccccc32)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C24H20N4OS2/c1-27-23(25-26-24(27)30-16-20(29)17-9-3-2-4-10-17)15-28-18-11-5-7-13-21(18)31-22-14-8-6-12-19(22)28/h2-14H,15-16H2,1H3
InChIKeyCHUDUYBTHHXURH-UHFFFAOYSA-N
MW444.59 g/mol
LogP5.59
Rot. Bonds6

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

2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 7022172) has the molecular formula C24H20N4OS2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID7022172
Molecular FormulaC24H20N4OS2
Molecular Weight444.59 g/mol
Exact Mass444.11
IUPAC Name2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(CN2c3ccccc3Sc3ccccc32)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C24H20N4OS2/c1-27-23(25-26-24(27)30-16-20(29)17-9-3-2-4-10-17)15-28-18-11-5-7-13-21(18)31-22-14-8-6-12-19(22)28/h2-14H,15-16H2,1H3
InChIKeyCHUDUYBTHHXURH-UHFFFAOYSA-N
XLogP5.59
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 ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 7022172) is 2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cn1c(CN2c3ccccc3Sc3ccccc32)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is CHUDUYBTHHXURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS2/c1-27-23(25-26-24(27)30-16-20(29)17-9-3-2-4-10-17)15-28-18-11-5-7-13-21(18)31-22-14-8-6-12-19(22)28/h2-14H,15-16H2,1H3.
What are the key properties of 2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 444.59 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 7022172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).