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

C27H26N4O3S — CID 6407256

IUPAC2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N4O3S/c1-17-6-5-7-18(2)24(17)28-23(32)16-35-27-29-25(19-8-12-21(33-3)13-9-19)26(30-31-27)20-10-14-22(34-4)15-11-20/h5-15H,16H2,1-4H3,(H,28,32)
InChIKeyDIWWXBJPJSCOHP-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.57
Rot. Bonds8

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

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 6407256) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID6407256
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N4O3S/c1-17-6-5-7-18(2)24(17)28-23(32)16-35-27-29-25(19-8-12-21(33-3)13-9-19)26(30-31-27)20-10-14-22(34-4)15-11-20/h5-15H,16H2,1-4H3,(H,28,32)
InChIKeyDIWWXBJPJSCOHP-UHFFFAOYSA-N
XLogP5.57
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 6407256) is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is DIWWXBJPJSCOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-17-6-5-7-18(2)24(17)28-23(32)16-35-27-29-25(19-8-12-21(33-3)13-9-19)26(30-31-27)20-10-14-22(34-4)15-11-20/h5-15H,16H2,1-4H3,(H,28,32).
What are the key properties of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 486.60 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 6407256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).