6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one

C24H19N5O3S — CID 1284643

IUPAC6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one
SMILESCOc1ccc(Cc2nnc3n(-c4ccc(C)cc4)nc(C(=O)c4cccs4)n3c2=O)cc1
InChIInChI=1S/C24H19N5O3S/c1-15-5-9-17(10-6-15)29-24-26-25-19(14-16-7-11-18(32-2)12-8-16)23(31)28(24)22(27-29)21(30)20-4-3-13-33-20/h3-13H,14H2,1-2H3
InChIKeyFHZXHPYTYKRWOR-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.48
Rot. Bonds6

About 6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one

6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one (PubChem CID 1284643) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one
PubChem CID1284643
Molecular FormulaC24H19N5O3S
Molecular Weight457.52 g/mol
Exact Mass457.12
IUPAC Name6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one
SMILESCOc1ccc(Cc2nnc3n(-c4ccc(C)cc4)nc(C(=O)c4cccs4)n3c2=O)cc1
InChIInChI=1S/C24H19N5O3S/c1-15-5-9-17(10-6-15)29-24-26-25-19(14-16-7-11-18(32-2)12-8-16)23(31)28(24)22(27-29)21(30)20-4-3-13-33-20/h3-13H,14H2,1-2H3
InChIKeyFHZXHPYTYKRWOR-UHFFFAOYSA-N
XLogP3.48
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one with MolForge

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Related Compounds

6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680566
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3281088
4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108594105
(4-methoxyphenyl)-[2-(thiophene-2-carbonyl)phenyl]methanone
CID 71619058
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 44722158
(2Z)-6-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 2142590
1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate
CID 6946083
4-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)phthalazin-1-one
CID 110192745
(4-methoxyphenyl)-[4-[4-[(4-methylphenyl)methyl]phenoxy]phenyl]methanone
CID 20789588
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7031233
3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4032058
N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 5012051

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one (CID 1284643) is 6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one is COc1ccc(Cc2nnc3n(-c4ccc(C)cc4)nc(C(=O)c4cccs4)n3c2=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one?
The InChIKey is FHZXHPYTYKRWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S/c1-15-5-9-17(10-6-15)29-24-26-25-19(14-16-7-11-18(32-2)12-8-16)23(31)28(24)22(27-29)21(30)20-4-3-13-33-20/h3-13H,14H2,1-2H3.
What are the key properties of 6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one?
6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one has a molecular weight of 457.52 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[3,4-c][1,2,4]triazin-5-one is sourced from PubChem (CID 1284643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).