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

C24H20N4OS — CID 6402831

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C24H20N4OS/c1-17-9-8-14-20(15-17)25-21(29)16-30-24-26-22(18-10-4-2-5-11-18)23(27-28-24)19-12-6-3-7-13-19/h2-15H,16H2,1H3,(H,25,29)
InChIKeyKCVBUCUYAPJYOX-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.24
Rot. Bonds6

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

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 6402831) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID6402831
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C24H20N4OS/c1-17-9-8-14-20(15-17)25-21(29)16-30-24-26-22(18-10-4-2-5-11-18)23(27-28-24)19-12-6-3-7-13-19/h2-15H,16H2,1H3,(H,25,29)
InChIKeyKCVBUCUYAPJYOX-UHFFFAOYSA-N
XLogP5.24
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide (CID 6402831) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is KCVBUCUYAPJYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS/c1-17-9-8-14-20(15-17)25-21(29)16-30-24-26-22(18-10-4-2-5-11-18)23(27-28-24)19-12-6-3-7-13-19/h2-15H,16H2,1H3,(H,25,29).
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 412.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 6402831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).