6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione

C25H23Cl2N5O4 — CID 146473522

IUPAC6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(Cn2nc(Cc3c(Cl)cc(-c4n[nH]c(=O)[nH]c4=O)cc3Cl)cc(C(C)C)c2=O)cc1
InChIInChI=1S/C25H23Cl2N5O4/c1-13(2)18-10-16(31-32(24(18)34)12-14-4-6-17(36-3)7-5-14)11-19-20(26)8-15(9-21(19)27)22-23(33)28-25(35)30-29-22/h4-10,13H,11-12H2,1-3H3,(H2,28,30,33,35)
InChIKeyLVTCEZJCSZQFHO-UHFFFAOYSA-N
MW528.40 g/mol
LogP3.76
Rot. Bonds7

About 6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione

6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 146473522) has the molecular formula C25H23Cl2N5O4 and a molecular weight of 528.40 g/mol. Its IUPAC name is 6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID146473522
Molecular FormulaC25H23Cl2N5O4
Molecular Weight528.40 g/mol
Exact Mass527.11
IUPAC Name6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(Cn2nc(Cc3c(Cl)cc(-c4n[nH]c(=O)[nH]c4=O)cc3Cl)cc(C(C)C)c2=O)cc1
InChIInChI=1S/C25H23Cl2N5O4/c1-13(2)18-10-16(31-32(24(18)34)12-14-4-6-17(36-3)7-5-14)11-19-20(26)8-15(9-21(19)27)22-23(33)28-25(35)30-29-22/h4-10,13H,11-12H2,1-3H3,(H2,28,30,33,35)
InChIKeyLVTCEZJCSZQFHO-UHFFFAOYSA-N
XLogP3.76
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl] N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]carbamate
CID 146402586
5-chloro-3-[(4-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 117106835
methyl 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]acetate
CID 59834440
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200
4-(4-fluorophenyl)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 86715312
4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 168896400
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858494
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829
9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione
CID 174959582
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981240
3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857754
7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 165392792

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione (CID 146473522) is 6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione is COc1ccc(Cn2nc(Cc3c(Cl)cc(-c4n[nH]c(=O)[nH]c4=O)cc3Cl)cc(C(C)C)c2=O)cc1.
What is the InChIKey of 6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is LVTCEZJCSZQFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O4/c1-13(2)18-10-16(31-32(24(18)34)12-14-4-6-17(36-3)7-5-14)11-19-20(26)8-15(9-21(19)27)22-23(33)28-25(35)30-29-22/h4-10,13H,11-12H2,1-3H3,(H2,28,30,33,35).
What are the key properties of 6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione?
6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 528.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-dichloro-4-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-propan-2-ylpyridazin-3-yl]methyl]phenyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 146473522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).