5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one

C24H31N5O2 — CID 118009701

IUPAC5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESCOc1ccccc1N1CCN(CCCCC2N=C(c3ccccc3)NNC2=O)CC1
InChIInChI=1S/C24H31N5O2/c1-31-22-13-6-5-12-21(22)29-17-15-28(16-18-29)14-8-7-11-20-24(30)27-26-23(25-20)19-9-3-2-4-10-19/h2-6,9-10,12-13,20H,7-8,11,14-18H2,1H3,(H,25,26)(H,27,30)
InChIKeyJDBGOUBLTIMSSY-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.44
Rot. Bonds8

About 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one (PubChem CID 118009701) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one
PubChem CID118009701
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESCOc1ccccc1N1CCN(CCCCC2N=C(c3ccccc3)NNC2=O)CC1
InChIInChI=1S/C24H31N5O2/c1-31-22-13-6-5-12-21(22)29-17-15-28(16-18-29)14-8-7-11-20-24(30)27-26-23(25-20)19-9-3-2-4-10-19/h2-6,9-10,12-13,20H,7-8,11,14-18H2,1H3,(H,25,26)(H,27,30)
InChIKeyJDBGOUBLTIMSSY-UHFFFAOYSA-N
XLogP2.44
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one?
The IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one (CID 118009701) is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one.
What is the SMILES notation for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one?
The canonical SMILES for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one is COc1ccccc1N1CCN(CCCCC2N=C(c3ccccc3)NNC2=O)CC1.
What is the InChIKey of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one?
The InChIKey is JDBGOUBLTIMSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-31-22-13-6-5-12-21(22)29-17-15-28(16-18-29)14-8-7-11-20-24(30)27-26-23(25-20)19-9-3-2-4-10-19/h2-6,9-10,12-13,20H,7-8,11,14-18H2,1H3,(H,25,26)(H,27,30).
What are the key properties of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one?
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one has a molecular weight of 421.55 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-2,5-dihydro-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 118009701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).