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

C23H26N4OS — CID 6408758

IUPAC2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(C)(C)C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H26N4OS/c1-15-6-10-17(11-7-15)20-21(18-12-8-16(2)9-13-18)26-27-22(24-20)29-14-19(28)25-23(3,4)5/h6-13H,14H2,1-5H3,(H,25,28)
InChIKeyKIXCZNPUBTWQGR-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.83
Rot. Bonds5

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

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide (PubChem CID 6408758) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
PubChem CID6408758
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCc1ccc(-c2nnc(SCC(=O)NC(C)(C)C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H26N4OS/c1-15-6-10-17(11-7-15)20-21(18-12-8-16(2)9-13-18)26-27-22(24-20)29-14-19(28)25-23(3,4)5/h6-13H,14H2,1-5H3,(H,25,28)
InChIKeyKIXCZNPUBTWQGR-UHFFFAOYSA-N
XLogP4.83
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.83
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-tert-butylacetamide?
The IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide (CID 6408758) is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide is Cc1ccc(-c2nnc(SCC(=O)NC(C)(C)C)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide?
The InChIKey is KIXCZNPUBTWQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-15-6-10-17(11-7-15)20-21(18-12-8-16(2)9-13-18)26-27-22(24-20)29-14-19(28)25-23(3,4)5/h6-13H,14H2,1-5H3,(H,25,28).
What are the key properties of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide?
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide has a molecular weight of 406.56 g/mol, XLogP of 4.83, 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-tert-butylacetamide is sourced from PubChem (CID 6408758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).