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

C21H22N4OS — CID 6409463

IUPAC2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H22N4OS/c1-4-22-18(26)13-27-21-23-19(16-9-5-14(2)6-10-16)20(24-25-21)17-11-7-15(3)8-12-17/h5-12H,4,13H2,1-3H3,(H,22,26)
InChIKeyVSCSFSLAQYADCQ-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.05
Rot. Bonds6

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

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide (PubChem CID 6409463) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide
PubChem CID6409463
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H22N4OS/c1-4-22-18(26)13-27-21-23-19(16-9-5-14(2)6-10-16)20(24-25-21)17-11-7-15(3)8-12-17/h5-12H,4,13H2,1-3H3,(H,22,26)
InChIKeyVSCSFSLAQYADCQ-UHFFFAOYSA-N
XLogP4.05
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 6411915
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 6407198
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 6407540
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3,4-trimethylphenyl)acetamide
CID 6414807
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 6406858
1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone
CID 43071513
2-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16533838
N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 3186706
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215019
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 6409181
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 23832988
N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6414091

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide?
The IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide (CID 6409463) is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide.
What is the SMILES notation for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide?
The canonical SMILES for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide is CCNC(=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-ethylacetamide?
The InChIKey is VSCSFSLAQYADCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-4-22-18(26)13-27-21-23-19(16-9-5-14(2)6-10-16)20(24-25-21)17-11-7-15(3)8-12-17/h5-12H,4,13H2,1-3H3,(H,22,26).
What are the key properties of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide?
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide has a molecular weight of 378.50 g/mol, XLogP of 4.05, 6 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-ethylacetamide is sourced from PubChem (CID 6409463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).