2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide

C19H19N5O2S — CID 18580758

IUPAC2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1
InChIInChI=1S/C19H19N5O2S/c1-13-7-9-14(10-8-13)11-16-18(26)24(20)19(23-22-16)27-12-17(25)21-15-5-3-2-4-6-15/h2-10H,11-12,20H2,1H3,(H,21,25)
InChIKeyZRVNLYUYCFKGMN-UHFFFAOYSA-N
MW381.46 g/mol
LogP1.98
Rot. Bonds6

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

2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 18580758) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID18580758
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1
InChIInChI=1S/C19H19N5O2S/c1-13-7-9-14(10-8-13)11-16-18(26)24(20)19(23-22-16)27-12-17(25)21-15-5-3-2-4-6-15/h2-10H,11-12,20H2,1H3,(H,21,25)
InChIKeyZRVNLYUYCFKGMN-UHFFFAOYSA-N
XLogP1.98
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7196636
N-{2-[5-Hydroxy-3-(pentylsulfanyl)-1,2,4-triazin-6-YL]phenyl}acetamide
CID 135460602
2-((4-Amino-4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)thio)-N-(2,4-dimethylphenyl)acetamide
CID 853533
N-{2-[3-(allylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}propanamide
CID 135406746
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(4-butylphenyl)acetamide
CID 7196642
N-{2-[3-(ethylsulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}propanamide
CID 135428287
6-(2-Aminophenyl)-3-[(4-methylbenzyl)thio]-1,2,4-triazin-5-ol
CID 135431162
4-({2-[3-(allylsulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]anilino}methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 135435649
N-{2-[3-(ethylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}acetamide
CID 135467358
(4Z)-4-[({2-[3-(ethylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}amino)methylene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 135517019
2-[(6-benzyl-5-hydroxy-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 135656482
N-(2-chlorophenyl)-2-((6-(4-methylbenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)acetamide
CID 135686541

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide (CID 18580758) is 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide is Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3)n(N)c2=O)cc1.
What is the InChIKey of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is ZRVNLYUYCFKGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-13-7-9-14(10-8-13)11-16-18(26)24(20)19(23-22-16)27-12-17(25)21-15-5-3-2-4-6-15/h2-10H,11-12,20H2,1H3,(H,21,25).
What are the key properties of 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 381.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 18580758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).