1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one

C27H23Cl2N7O4 — CID 135415259

IUPAC1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one
SMILESCC(=O)N1N=C(c2ccc(Cl)cc2)NC(=O)C1c1ccc(C2C(=O)NC(c3ccc(Cl)cc3)=NN2C(C)=O)n1C
InChIInChI=1S/C27H23Cl2N7O4/c1-14(37)35-22(26(39)30-24(32-35)16-4-8-18(28)9-5-16)20-12-13-21(34(20)3)23-27(40)31-25(33-36(23)15(2)38)17-6-10-19(29)11-7-17/h4-13,22-23H,1-3H3,(H,30,32,39)(H,31,33,40)
InChIKeyJDQYHOYHXVUDMD-UHFFFAOYSA-N
MW580.43 g/mol
LogP3.09
Rot. Bonds4

About 1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one

1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one (PubChem CID 135415259) has the molecular formula C27H23Cl2N7O4 and a molecular weight of 580.43 g/mol. Its IUPAC name is 1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one.

Molecular Properties

Compound Name1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one
PubChem CID135415259
Molecular FormulaC27H23Cl2N7O4
Molecular Weight580.43 g/mol
Exact Mass579.12
IUPAC Name1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one
SMILESCC(=O)N1N=C(c2ccc(Cl)cc2)NC(=O)C1c1ccc(C2C(=O)NC(c3ccc(Cl)cc3)=NN2C(C)=O)n1C
InChIInChI=1S/C27H23Cl2N7O4/c1-14(37)35-22(26(39)30-24(32-35)16-4-8-18(28)9-5-16)20-12-13-21(34(20)3)23-27(40)31-25(33-36(23)15(2)38)17-6-10-19(29)11-7-17/h4-13,22-23H,1-3H3,(H,30,32,39)(H,31,33,40)
InChIKeyJDQYHOYHXVUDMD-UHFFFAOYSA-N
XLogP3.09
TPSA128.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one with MolForge

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Related Compounds

1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one
CID 135528764
(6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one
CID 135589728
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136743218
[2-(4-chlorophenyl)-4-(2-methylpropyl)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl] methyl carbonate
CID 68879115
1-[2-(4-chlorophenyl)-3-methylimidazol-4-yl]ethanone
CID 82375303
1-[2-(4-chlorophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 23661086
[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 163544555
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
3-(4-chlorophenyl)-5-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 625219
3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one
CID 13293993
methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate
CID 117223101

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one?
The IUPAC name of 1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one (CID 135415259) is 1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one.
What is the SMILES notation for 1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one?
The canonical SMILES for 1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one is CC(=O)N1N=C(c2ccc(Cl)cc2)NC(=O)C1c1ccc(C2C(=O)NC(c3ccc(Cl)cc3)=NN2C(C)=O)n1C.
What is the InChIKey of 1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one?
The InChIKey is JDQYHOYHXVUDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N7O4/c1-14(37)35-22(26(39)30-24(32-35)16-4-8-18(28)9-5-16)20-12-13-21(34(20)3)23-27(40)31-25(33-36(23)15(2)38)17-6-10-19(29)11-7-17/h4-13,22-23H,1-3H3,(H,30,32,39)(H,31,33,40).
What are the key properties of 1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one?
1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one has a molecular weight of 580.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one is sourced from PubChem (CID 135415259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).