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

C21H17N5O2S — CID 3146237

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)no1
InChIInChI=1S/C21H17N5O2S/c1-14-12-17(26-28-14)22-18(27)13-29-21-23-19(15-8-4-2-5-9-15)20(24-25-21)16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,22,26,27)
InChIKeyYNWNHKXHTSKKDE-UHFFFAOYSA-N
MW403.47 g/mol
LogP4.23
Rot. Bonds6

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

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 3146237) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID3146237
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)no1
InChIInChI=1S/C21H17N5O2S/c1-14-12-17(26-28-14)22-18(27)13-29-21-23-19(15-8-4-2-5-9-15)20(24-25-21)16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,22,26,27)
InChIKeyYNWNHKXHTSKKDE-UHFFFAOYSA-N
XLogP4.23
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 3146237) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)no1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is YNWNHKXHTSKKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-14-12-17(26-28-14)22-18(27)13-29-21-23-19(15-8-4-2-5-9-15)20(24-25-21)16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,22,26,27).
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 403.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 3146237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).