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

C29H24N4OS — CID 6406858

IUPAC2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H24N4OS/c1-19-10-14-22(15-11-19)27-28(23-16-12-20(2)13-17-23)32-33-29(31-27)35-18-26(34)30-25-9-5-7-21-6-3-4-8-24(21)25/h3-17H,18H2,1-2H3,(H,30,34)
InChIKeySHMHVZYHUXOWCV-UHFFFAOYSA-N
MW476.61 g/mol
LogP6.71
Rot. Bonds6

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

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 6406858) has the molecular formula C29H24N4OS and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID6406858
Molecular FormulaC29H24N4OS
Molecular Weight476.61 g/mol
Exact Mass476.17
IUPAC Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H24N4OS/c1-19-10-14-22(15-11-19)27-28(23-16-12-20(2)13-17-23)32-33-29(31-27)35-18-26(34)30-25-9-5-7-21-6-3-4-8-24(21)25/h3-17H,18H2,1-2H3,(H,30,34)
InChIKeySHMHVZYHUXOWCV-UHFFFAOYSA-N
XLogP6.71
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.71
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-(2,3,4-trimethylphenyl)acetamide
CID 6414807
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide
CID 6409463
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 6407198
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3151668
N-[2-(difluoromethylsulfanyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 16597298
2-(4-methylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 863146
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 23832988
N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 3186706
2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 41160312
2-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16533838
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 6407540

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 6406858) is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is SHMHVZYHUXOWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4OS/c1-19-10-14-22(15-11-19)27-28(23-16-12-20(2)13-17-23)32-33-29(31-27)35-18-26(34)30-25-9-5-7-21-6-3-4-8-24(21)25/h3-17H,18H2,1-2H3,(H,30,34).
What are the key properties of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 476.61 g/mol, XLogP of 6.71, 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-naphthalen-1-ylacetamide is sourced from PubChem (CID 6406858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).