1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one

C21H23ClN4O2 — CID 135528764

IUPAC1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one
SMILESCCN(CC)c1ccc(C2C(=O)NC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C21H23ClN4O2/c1-4-25(5-2)18-12-8-15(9-13-18)19-21(28)23-20(24-26(19)14(3)27)16-6-10-17(22)11-7-16/h6-13,19H,4-5H2,1-3H3,(H,23,24,28)
InChIKeyFWDSGGIVBLVNIQ-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.57
Rot. Bonds5

About 1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one

1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one (PubChem CID 135528764) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one.

Molecular Properties

Compound Name1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one
PubChem CID135528764
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one
SMILESCCN(CC)c1ccc(C2C(=O)NC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C21H23ClN4O2/c1-4-25(5-2)18-12-8-15(9-13-18)19-21(28)23-20(24-26(19)14(3)27)16-6-10-17(22)11-7-16/h6-13,19H,4-5H2,1-3H3,(H,23,24,28)
InChIKeyFWDSGGIVBLVNIQ-UHFFFAOYSA-N
XLogP3.57
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one?
The IUPAC name of 1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one (CID 135528764) is 1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one.
What is the SMILES notation for 1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one?
The canonical SMILES for 1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one is CCN(CC)c1ccc(C2C(=O)NC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one?
The InChIKey is FWDSGGIVBLVNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-4-25(5-2)18-12-8-15(9-13-18)19-21(28)23-20(24-26(19)14(3)27)16-6-10-17(22)11-7-16/h6-13,19H,4-5H2,1-3H3,(H,23,24,28).
What are the key properties of 1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one?
1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one has a molecular weight of 398.89 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-(4-chlorophenyl)-6-[4-(diethylamino)phenyl]-4,6-dihydro-1,2,4-triazin-5-one is sourced from PubChem (CID 135528764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).