[7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide

C26H19N7O3S — CID 101362134

IUPAC[7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide
SMILESCOc1ccc(-n2c(=O)c3nn(-c4ccc(SC)cc4)/c(=N/C#N)nc3n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C26H19N7O3S/c1-36-20-12-8-18(9-13-20)32-24(34)22-23(31(26(32)35)17-6-4-3-5-7-17)29-25(28-16-27)33(30-22)19-10-14-21(37-2)15-11-19/h3-15H,1-2H3/b28-25+
InChIKeyFZDZRMQDAHXHHZ-AZPGRJICSA-N
MW509.55 g/mol
LogP2.83
Rot. Bonds5

About [7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide

[7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide (PubChem CID 101362134) has the molecular formula C26H19N7O3S and a molecular weight of 509.55 g/mol. Its IUPAC name is [7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide.

Molecular Properties

Compound Name[7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide
PubChem CID101362134
Molecular FormulaC26H19N7O3S
Molecular Weight509.55 g/mol
Exact Mass509.13
IUPAC Name[7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide
SMILESCOc1ccc(-n2c(=O)c3nn(-c4ccc(SC)cc4)/c(=N/C#N)nc3n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C26H19N7O3S/c1-36-20-12-8-18(9-13-20)32-24(34)22-23(31(26(32)35)17-6-4-3-5-7-17)29-25(28-16-27)33(30-22)19-10-14-21(37-2)15-11-19/h3-15H,1-2H3/b28-25+
InChIKeyFZDZRMQDAHXHHZ-AZPGRJICSA-N
XLogP2.83
TPSA120.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide with MolForge

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Related Compounds

4-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-one
CID 101148539
6-(4-methoxyanilino)-5-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 15430070
5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 24827369
3-(4-methoxyphenyl)-1,4-diphenylimidazol-2-one
CID 1226931
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793
5-(4-methoxyphenyl)-1,6-diphenylpyrazolo[5,4-d]pyrimidin-4-one
CID 67281727
8-(4-methoxyphenyl)-3-phenyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazine-2,4-dione
CID 11013115
1-(4-methoxyphenyl)-3-methyl-6,7-diphenyl-4-(phenylhydrazinylidene)pteridin-2-one
CID 172970408
5-(4-methoxyphenyl)-6-(4-methylphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2275304
6-(4-methoxyphenyl)-2,4,8-trimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 5298982
(3R)-1-(4-methoxyphenyl)-3-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 1332861
1-butyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 46047381

Frequently Asked Questions

What is the IUPAC name of [7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide?
The IUPAC name of [7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide (CID 101362134) is [7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide.
What is the SMILES notation for [7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide?
The canonical SMILES for [7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide is COc1ccc(-n2c(=O)c3nn(-c4ccc(SC)cc4)/c(=N/C#N)nc3n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of [7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide?
The InChIKey is FZDZRMQDAHXHHZ-AZPGRJICSA-N. The full InChI is InChI=1S/C26H19N7O3S/c1-36-20-12-8-18(9-13-20)32-24(34)22-23(31(26(32)35)17-6-4-3-5-7-17)29-25(28-16-27)33(30-22)19-10-14-21(37-2)15-11-19/h3-15H,1-2H3/b28-25+.
What are the key properties of [7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide?
[7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide has a molecular weight of 509.55 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-methoxyphenyl)-2-(4-methylsulfanylphenyl)-6,8-dioxo-5-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene]cyanamide is sourced from PubChem (CID 101362134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).