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

C27H25N3OS — CID 6418208

IUPAC2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3cc(C)ccc3C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25N3OS/c1-17-6-11-21(12-7-17)25-26(22-13-8-18(2)9-14-22)29-30-27(28-25)32-16-24(31)23-15-19(3)5-10-20(23)4/h5-15H,16H2,1-4H3
InChIKeyYRJPOCVJFXZNOJ-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.41
Rot. Bonds6

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

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone (PubChem CID 6418208) has the molecular formula C27H25N3OS and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
PubChem CID6418208
Molecular FormulaC27H25N3OS
Molecular Weight439.58 g/mol
Exact Mass439.17
IUPAC Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3cc(C)ccc3C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25N3OS/c1-17-6-11-21(12-7-17)25-26(22-13-8-18(2)9-14-22)29-30-27(28-25)32-16-24(31)23-15-19(3)5-10-20(23)4/h5-15H,16H2,1-4H3
InChIKeyYRJPOCVJFXZNOJ-UHFFFAOYSA-N
XLogP6.41
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.41
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-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone (CID 6418208) is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone is Cc1ccc(-c2nnc(SCC(=O)c3cc(C)ccc3C)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone?
The InChIKey is YRJPOCVJFXZNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3OS/c1-17-6-11-21(12-7-17)25-26(22-13-8-18(2)9-14-22)29-30-27(28-25)32-16-24(31)23-15-19(3)5-10-20(23)4/h5-15H,16H2,1-4H3.
What are the key properties of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone?
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone has a molecular weight of 439.58 g/mol, XLogP of 6.41, 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-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 6418208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).