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

C27H26N4OS — CID 6411915

IUPAC2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N4OS/c1-17-5-10-21(11-6-17)25-26(22-12-7-18(2)8-13-22)30-31-27(29-25)33-16-24(32)28-23-14-9-19(3)15-20(23)4/h5-15H,16H2,1-4H3,(H,28,32)
InChIKeyJIDQIDIOIWJAKB-UHFFFAOYSA-N
MW454.60 g/mol
LogP6.17
Rot. Bonds6

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

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 6411915) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID6411915
Molecular FormulaC27H26N4OS
Molecular Weight454.60 g/mol
Exact Mass454.18
IUPAC Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N4OS/c1-17-5-10-21(11-6-17)25-26(22-12-7-18(2)8-13-22)30-31-27(29-25)33-16-24(32)28-23-14-9-19(3)15-20(23)4/h5-15H,16H2,1-4H3,(H,28,32)
InChIKeyJIDQIDIOIWJAKB-UHFFFAOYSA-N
XLogP6.17
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.17
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-(2,3,4-trimethylphenyl)acetamide
CID 6414807
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
N-(2,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 734052
2-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16533838
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 6407540
N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416583
N-(2,4-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538472
N-(2,4-dimethylphenyl)-2-[(8,11,11-trimethyl-3,4,6-triazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-5-yl)sulfanyl]acetamide
CID 6411151
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416597
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 6411915) is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(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]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is JIDQIDIOIWJAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-17-5-10-21(11-6-17)25-26(22-12-7-18(2)8-13-22)30-31-27(29-25)33-16-24(32)28-23-14-9-19(3)15-20(23)4/h5-15H,16H2,1-4H3,(H,28,32).
What are the key properties of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 454.60 g/mol, XLogP of 6.17, 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-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 6411915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).