3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one

C25H27N7O4 — CID 55602302

IUPAC3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)C4=NC(C)C(=O)N(c5ccccc5)N4)CC3)n2)cc1
InChIInChI=1S/C25H27N7O4/c1-17-24(33)32(19-6-4-3-5-7-19)28-23(26-17)25(34)31-14-12-30(13-15-31)16-21-27-22(29-36-21)18-8-10-20(35-2)11-9-18/h3-11,17H,12-16H2,1-2H3,(H,26,28)
InChIKeyONSSBPYDZPNEFK-UHFFFAOYSA-N
MW489.54 g/mol
LogP1.73
Rot. Bonds6

About 3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one

3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one (PubChem CID 55602302) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is 3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
PubChem CID55602302
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)C4=NC(C)C(=O)N(c5ccccc5)N4)CC3)n2)cc1
InChIInChI=1S/C25H27N7O4/c1-17-24(33)32(19-6-4-3-5-7-19)28-23(26-17)25(34)31-14-12-30(13-15-31)16-21-27-22(29-36-21)18-8-10-20(35-2)11-9-18/h3-11,17H,12-16H2,1-2H3,(H,26,28)
InChIKeyONSSBPYDZPNEFK-UHFFFAOYSA-N
XLogP1.73
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one with MolForge

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Related Compounds

(5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 39950771
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 24610333
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 134051757
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 55990598
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 46572988
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 53148661
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30741331
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 39686604
4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]benzonitrile
CID 134051793
2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46471806

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one (CID 55602302) is 3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for 3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one is COc1ccc(-c2noc(CN3CCN(C(=O)C4=NC(C)C(=O)N(c5ccccc5)N4)CC3)n2)cc1.
What is the InChIKey of 3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is ONSSBPYDZPNEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-17-24(33)32(19-6-4-3-5-7-19)28-23(26-17)25(34)31-14-12-30(13-15-31)16-21-27-22(29-36-21)18-8-10-20(35-2)11-9-18/h3-11,17H,12-16H2,1-2H3,(H,26,28).
What are the key properties of 3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one?
3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 489.54 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 55602302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).