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

C21H23N5O3S — CID 18580797

IUPAC2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3C)n(N)c2=O)cc1
InChIInChI=1S/C21H23N5O3S/c1-13-4-9-17(14(2)10-13)23-19(27)12-30-21-25-24-18(20(28)26(21)22)11-15-5-7-16(29-3)8-6-15/h4-10H,11-12,22H2,1-3H3,(H,23,27)
InChIKeyHPKOUNHEQZRLJA-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.30
Rot. Bonds7

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

2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 18580797) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID18580797
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3C)n(N)c2=O)cc1
InChIInChI=1S/C21H23N5O3S/c1-13-4-9-17(14(2)10-13)23-19(27)12-30-21-25-24-18(20(28)26(21)22)11-15-5-7-16(29-3)8-6-15/h4-10H,11-12,22H2,1-3H3,(H,23,27)
InChIKeyHPKOUNHEQZRLJA-UHFFFAOYSA-N
XLogP2.30
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17383127
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302872
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 34908844
N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1131998
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 18580767
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126169755
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17048769
2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16803474
2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 18580811
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
CID 17077232
N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3897007
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 126175408

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 18580797) is 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3C)n(N)c2=O)cc1.
What is the InChIKey of 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is HPKOUNHEQZRLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-13-4-9-17(14(2)10-13)23-19(27)12-30-21-25-24-18(20(28)26(21)22)11-15-5-7-16(29-3)8-6-15/h4-10H,11-12,22H2,1-3H3,(H,23,27).
What are the key properties of 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 425.51 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[(4-methoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 18580797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).