N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide

C21H22N4O2S — CID 135686542

IUPACN-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCc1ccc(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)cc1
InChIInChI=1S/C21H22N4O2S/c1-13-7-9-16(10-8-13)11-17-20(27)23-21(25-24-17)28-12-18(26)22-19-14(2)5-4-6-15(19)3/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,25,27)
InChIKeyKKDFDHGKUJQQNP-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.41
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide

N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (PubChem CID 135686542) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
PubChem CID135686542
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
SMILESCc1ccc(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)cc1
InChIInChI=1S/C21H22N4O2S/c1-13-7-9-16(10-8-13)11-17-20(27)23-21(25-24-17)28-12-18(26)22-19-14(2)5-4-6-15(19)3/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,25,27)
InChIKeyKKDFDHGKUJQQNP-UHFFFAOYSA-N
XLogP3.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide (CID 135686542) is N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is Cc1ccc(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)[nH]c2=O)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
The InChIKey is KKDFDHGKUJQQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13-7-9-16(10-8-13)11-17-20(27)23-21(25-24-17)28-12-18(26)22-19-14(2)5-4-6-15(19)3/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,25,27).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide?
N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide has a molecular weight of 394.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135686542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).