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

C19H19N5O2S — CID 135690523

IUPAC2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3N)c(=O)[nH]2)c1
InChIInChI=1S/C19H19N5O2S/c1-11-7-12(2)9-13(8-11)21-16(25)10-27-19-22-18(26)17(23-24-19)14-5-3-4-6-15(14)20/h3-9H,10,20H2,1-2H3,(H,21,25)(H,22,24,26)
InChIKeyYTTKZNGCFOJXPF-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.76
Rot. Bonds5

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

2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 135690523) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID135690523
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3N)c(=O)[nH]2)c1
InChIInChI=1S/C19H19N5O2S/c1-11-7-12(2)9-13(8-11)21-16(25)10-27-19-22-18(26)17(23-24-19)14-5-3-4-6-15(14)20/h3-9H,10,20H2,1-2H3,(H,21,25)(H,22,24,26)
InChIKeyYTTKZNGCFOJXPF-UHFFFAOYSA-N
XLogP2.76
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135540707
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 135690601
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135690528
2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969591
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 135690600
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 135690597
6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135431162
N-[4-methyl-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
CID 135969698
N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996901
2-[[5-(2-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1457386
2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
CID 135969866
N-(3,5-dichlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996925

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 135690523) is 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3N)c(=O)[nH]2)c1.
What is the InChIKey of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is YTTKZNGCFOJXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-11-7-12(2)9-13(8-11)21-16(25)10-27-19-22-18(26)17(23-24-19)14-5-3-4-6-15(14)20/h3-9H,10,20H2,1-2H3,(H,21,25)(H,22,24,26).
What are the key properties of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 381.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 135690523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).