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

C28H27N3OS — CID 6411605

IUPAC2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3cc(C)c(C)cc3C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H27N3OS/c1-17-6-10-22(11-7-17)26-27(23-12-8-18(2)9-13-23)30-31-28(29-26)33-16-25(32)24-15-20(4)19(3)14-21(24)5/h6-15H,16H2,1-5H3
InChIKeyRYFWNGXQNKXLEK-UHFFFAOYSA-N
MW453.61 g/mol
LogP6.72
Rot. Bonds6

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

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 6411605) has the molecular formula C28H27N3OS and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID6411605
Molecular FormulaC28H27N3OS
Molecular Weight453.61 g/mol
Exact Mass453.19
IUPAC Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3cc(C)c(C)cc3C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H27N3OS/c1-17-6-10-22(11-7-17)26-27(23-12-8-18(2)9-13-23)30-31-28(29-26)33-16-25(32)24-15-20(4)19(3)14-21(24)5/h6-15H,16H2,1-5H3
InChIKeyRYFWNGXQNKXLEK-UHFFFAOYSA-N
XLogP6.72
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (CID 6411605) is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is Cc1ccc(-c2nnc(SCC(=O)c3cc(C)c(C)cc3C)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is RYFWNGXQNKXLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3OS/c1-17-6-10-22(11-7-17)26-27(23-12-8-18(2)9-13-23)30-31-28(29-26)33-16-25(32)24-15-20(4)19(3)14-21(24)5/h6-15H,16H2,1-5H3.
What are the key properties of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 453.61 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 6411605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).