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

C21H22N4OS — CID 6402754

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H22N4OS/c1-3-25(4-2)18(26)15-27-21-22-19(16-11-7-5-8-12-16)20(23-24-21)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3
InChIKeyVAIOYBGCRKQGIK-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.17
Rot. Bonds7

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

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide (PubChem CID 6402754) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide
PubChem CID6402754
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H22N4OS/c1-3-25(4-2)18(26)15-27-21-22-19(16-11-7-5-8-12-16)20(23-24-21)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3
InChIKeyVAIOYBGCRKQGIK-UHFFFAOYSA-N
XLogP4.17
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
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,N-diethylacetamide?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide (CID 6402754) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide?
The InChIKey is VAIOYBGCRKQGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-3-25(4-2)18(26)15-27-21-22-19(16-11-7-5-8-12-16)20(23-24-21)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3.
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-diethylacetamide has a molecular weight of 378.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 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,N-diethylacetamide is sourced from PubChem (CID 6402754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).