6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one

C30H30ClN5O3 — CID 135868313

IUPAC6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H30ClN5O3/c31-26-9-5-4-8-24(26)21-39-25-12-10-23(11-13-25)29-32-30(38)27(33-34-29)14-15-28(37)36-18-16-35(17-19-36)20-22-6-2-1-3-7-22/h1-13H,14-21H2,(H,32,34,38)
InChIKeyUORBZWNKMNPIKS-UHFFFAOYSA-N
MW544.06 g/mol
LogP4.34
Rot. Bonds9

About 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one

6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one (PubChem CID 135868313) has the molecular formula C30H30ClN5O3 and a molecular weight of 544.06 g/mol. Its IUPAC name is 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one
PubChem CID135868313
Molecular FormulaC30H30ClN5O3
Molecular Weight544.06 g/mol
Exact Mass543.20
IUPAC Name6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H30ClN5O3/c31-26-9-5-4-8-24(26)21-39-25-12-10-23(11-13-25)29-32-30(38)27(33-34-29)14-15-28(37)36-18-16-35(17-19-36)20-22-6-2-1-3-7-22/h1-13H,14-21H2,(H,32,34,38)
InChIKeyUORBZWNKMNPIKS-UHFFFAOYSA-N
XLogP4.34
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.06
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135859138
3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859074
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 135859142
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859136
N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 136836794
6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872225
3-[5-oxo-3-(4-phenylmethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871625
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
CID 135859579
3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
CID 135859064
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135871904
3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one
CID 135868389
3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859152

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one (CID 135868313) is 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one is O=C(CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one?
The InChIKey is UORBZWNKMNPIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O3/c31-26-9-5-4-8-24(26)21-39-25-12-10-23(11-13-25)29-32-30(38)27(33-34-29)14-15-28(37)36-18-16-35(17-19-36)20-22-6-2-1-3-7-22/h1-13H,14-21H2,(H,32,34,38).
What are the key properties of 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one?
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one has a molecular weight of 544.06 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135868313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).