1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone

C22H22N4OS — CID 43071513

IUPAC1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3CCC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22N4OS/c1-15-4-8-17(9-5-15)20-21(18-10-6-16(2)7-11-18)24-25-22(23-20)28-14-19(27)26-12-3-13-26/h4-11H,3,12-14H2,1-2H3
InChIKeyUCBMDHXGXCDFKT-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.15
Rot. Bonds5

About 1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone

1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone (PubChem CID 43071513) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone
PubChem CID43071513
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)N3CCC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22N4OS/c1-15-4-8-17(9-5-15)20-21(18-10-6-16(2)7-11-18)24-25-22(23-20)28-14-19(27)26-12-3-13-26/h4-11H,3,12-14H2,1-2H3
InChIKeyUCBMDHXGXCDFKT-UHFFFAOYSA-N
XLogP4.15
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone (CID 43071513) is 1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone is Cc1ccc(-c2nnc(SCC(=O)N3CCC3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone?
The InChIKey is UCBMDHXGXCDFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15-4-8-17(9-5-15)20-21(18-10-6-16(2)7-11-18)24-25-22(23-20)28-14-19(27)26-12-3-13-26/h4-11H,3,12-14H2,1-2H3.
What are the key properties of 1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone?
1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone has a molecular weight of 390.51 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 43071513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).