2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one

C25H20N6O2S — CID 122198622

IUPAC2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
SMILESCOc1ccc(Nc2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)s2)cc1
InChIInChI=1S/C25H20N6O2S/c1-33-20-14-12-19(13-15-20)26-24-29-28-21(34-24)16-31-25(32)27-22(17-8-4-2-5-9-17)23(30-31)18-10-6-3-7-11-18/h2-15H,16H2,1H3,(H,26,29)
InChIKeyRUFINCLRAHCHCC-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.62
Rot. Bonds7

About 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one (PubChem CID 122198622) has the molecular formula C25H20N6O2S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
PubChem CID122198622
Molecular FormulaC25H20N6O2S
Molecular Weight468.54 g/mol
Exact Mass468.14
IUPAC Name2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
SMILESCOc1ccc(Nc2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)s2)cc1
InChIInChI=1S/C25H20N6O2S/c1-33-20-14-12-19(13-15-20)26-24-29-28-21(34-24)16-31-25(32)27-22(17-8-4-2-5-9-17)23(30-31)18-10-6-3-7-11-18/h2-15H,16H2,1H3,(H,26,29)
InChIKeyRUFINCLRAHCHCC-UHFFFAOYSA-N
XLogP4.62
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one with MolForge

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Related Compounds

2-((5-(4-Methoxyphenylamino)-1,3,4-oxadiazol-2-yl)methyl)-5,6-diphenyl-1,2,4-triazin-3(2H)-one (3c)
CID 122198619
1-[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 1362085
1-[5-(2-Benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 2895599
1-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
1-[5-(2-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 881040
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6493224
2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-N-(5-phenyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 645044
N-benzyl-2-[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide
CID 1335592
N-benzyl-2-[5-[(4-ethoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide
CID 1335418
N-Phenyl-N'-[4-[4-(2-methoxyphenyl)amino-1,3,4-thiadiazole-5-yl]phenyl]thiourea
CID 3002894
4-Amino-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one
CID 42644197
3-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 71574677

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one (CID 122198622) is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one.
What is the SMILES notation for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The canonical SMILES for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one is COc1ccc(Nc2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)s2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
The InChIKey is RUFINCLRAHCHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2S/c1-33-20-14-12-19(13-15-20)26-24-29-28-21(34-24)16-31-25(32)27-22(17-8-4-2-5-9-17)23(30-31)18-10-6-3-7-11-18/h2-15H,16H2,1H3,(H,26,29).
What are the key properties of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one?
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one has a molecular weight of 468.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one is sourced from PubChem (CID 122198622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).