2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione

C19H27N5O3 — CID 118713089

IUPAC2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)cc1
InChIInChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-4-3-9-22-11-13-23(14-12-22)16-5-7-17(27-2)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyJUMNVQSOWQLVGD-UHFFFAOYSA-N
MW373.46 g/mol
LogP0.55
Rot. Bonds7

About 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione

2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 118713089) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID118713089
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)cc1
InChIInChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-4-3-9-22-11-13-23(14-12-22)16-5-7-17(27-2)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyJUMNVQSOWQLVGD-UHFFFAOYSA-N
XLogP0.55
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 118713089) is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is COc1ccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is JUMNVQSOWQLVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-4-3-9-22-11-13-23(14-12-22)16-5-7-17(27-2)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3.
What are the key properties of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 373.46 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 118713089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).