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

C28H28N4OS — CID 6414807

IUPAC2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H28N4OS/c1-17-6-11-22(12-7-17)26-27(23-13-8-18(2)9-14-23)31-32-28(30-26)34-16-25(33)29-24-15-10-19(3)20(4)21(24)5/h6-15H,16H2,1-5H3,(H,29,33)
InChIKeyUZFZEFPECKIIOI-UHFFFAOYSA-N
MW468.63 g/mol
LogP6.48
Rot. Bonds6

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

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide (PubChem CID 6414807) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide
PubChem CID6414807
Molecular FormulaC28H28N4OS
Molecular Weight468.63 g/mol
Exact Mass468.20
IUPAC Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H28N4OS/c1-17-6-11-22(12-7-17)26-27(23-13-8-18(2)9-14-23)31-32-28(30-26)34-16-25(33)29-24-15-10-19(3)20(4)21(24)5/h6-15H,16H2,1-5H3,(H,29,33)
InChIKeyUZFZEFPECKIIOI-UHFFFAOYSA-N
XLogP6.48
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 6411915
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 6406858
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide
CID 6409463
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 6407198
1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone
CID 43071513
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 6407540
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416597
N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416583
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3151668
N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 3186706
2-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16533838
N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 16597298

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide?
The IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide (CID 6414807) is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3C)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide?
The InChIKey is UZFZEFPECKIIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c1-17-6-11-22(12-7-17)26-27(23-13-8-18(2)9-14-23)31-32-28(30-26)34-16-25(33)29-24-15-10-19(3)20(4)21(24)5/h6-15H,16H2,1-5H3,(H,29,33).
What are the key properties of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide?
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide has a molecular weight of 468.63 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 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]-N-(2,3,4-trimethylphenyl)acetamide is sourced from PubChem (CID 6414807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).