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

C20H20N4OS — CID 6415303

IUPAC2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C20H20N4OS/c1-13-4-8-15(9-5-13)18-19(16-10-6-14(2)7-11-16)23-24-20(22-18)26-12-17(25)21-3/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyUBFFNFGRNZYPIW-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.66
Rot. Bonds5

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

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 6415303) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide
PubChem CID6415303
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C20H20N4OS/c1-13-4-8-15(9-5-13)18-19(16-10-6-14(2)7-11-16)23-24-20(22-18)26-12-17(25)21-3/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyUBFFNFGRNZYPIW-UHFFFAOYSA-N
XLogP3.66
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
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]-N-methylacetamide?
The IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide (CID 6415303) is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1.
What is the InChIKey of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is UBFFNFGRNZYPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-13-4-8-15(9-5-13)18-19(16-10-6-14(2)7-11-16)23-24-20(22-18)26-12-17(25)21-3/h4-11H,12H2,1-3H3,(H,21,25).
What are the key properties of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide?
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 364.47 g/mol, XLogP of 3.66, 5 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-methylacetamide is sourced from PubChem (CID 6415303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).