3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one

C26H29N5O3 — CID 135868389

IUPAC3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one
SMILESC=CCCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)[nH]2)cc1
InChIInChI=1S/C26H29N5O3/c1-2-3-19-34-22-11-9-20(10-12-22)25-27-26(33)23(28-29-25)13-14-24(32)31-17-15-30(16-18-31)21-7-5-4-6-8-21/h2,4-12H,1,3,13-19H2,(H,27,29,33)
InChIKeyBFLRDGRDOPCWQF-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.07
Rot. Bonds9

About 3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one

3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one (PubChem CID 135868389) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one
PubChem CID135868389
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one
SMILESC=CCCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)[nH]2)cc1
InChIInChI=1S/C26H29N5O3/c1-2-3-19-34-22-11-9-20(10-12-22)25-27-26(33)23(28-29-25)13-14-24(32)31-17-15-30(16-18-31)21-7-5-4-6-8-21/h2,4-12H,1,3,13-19H2,(H,27,29,33)
InChIKeyBFLRDGRDOPCWQF-UHFFFAOYSA-N
XLogP3.07
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-but-3-enoxyphenyl)-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135868382
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871640
3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135871697
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 135859214
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868385
6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872225
6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-propoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135868503
N-butan-2-yl-3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868375
3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859152
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one
CID 135868313
ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135871909
3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
CID 135859064

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one (CID 135868389) is 3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one is C=CCCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one?
The InChIKey is BFLRDGRDOPCWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-2-3-19-34-22-11-9-20(10-12-22)25-27-26(33)23(28-29-25)13-14-24(32)31-17-15-30(16-18-31)21-7-5-4-6-8-21/h2,4-12H,1,3,13-19H2,(H,27,29,33).
What are the key properties of 3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one?
3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one has a molecular weight of 459.55 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135868389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).