5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione

C24H33N7O3 — CID 54326016

IUPAC5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCC1(C2CNCCN2c2ccc(-c3cn[nH]n3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C24H33N7O3/c1-2-3-4-5-6-7-12-24(21(32)27-23(34)28-22(24)33)20-16-25-13-14-31(20)18-10-8-17(9-11-18)19-15-26-30-29-19/h8-11,15,20,25H,2-7,12-14,16H2,1H3,(H,26,29,30)(H2,27,28,32,33,34)
InChIKeySUZKCIVRWMFGKL-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.35
Rot. Bonds10

About 5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione

5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione (PubChem CID 54326016) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione
PubChem CID54326016
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Name5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCC1(C2CNCCN2c2ccc(-c3cn[nH]n3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C24H33N7O3/c1-2-3-4-5-6-7-12-24(21(32)27-23(34)28-22(24)33)20-16-25-13-14-31(20)18-10-8-17(9-11-18)19-15-26-30-29-19/h8-11,15,20,25H,2-7,12-14,16H2,1H3,(H,26,29,30)(H2,27,28,32,33,34)
InChIKeySUZKCIVRWMFGKL-UHFFFAOYSA-N
XLogP2.35
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione (CID 54326016) is 5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione is CCCCCCCCC1(C2CNCCN2c2ccc(-c3cn[nH]n3)cc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione?
The InChIKey is SUZKCIVRWMFGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3/c1-2-3-4-5-6-7-12-24(21(32)27-23(34)28-22(24)33)20-16-25-13-14-31(20)18-10-8-17(9-11-18)19-15-26-30-29-19/h8-11,15,20,25H,2-7,12-14,16H2,1H3,(H,26,29,30)(H2,27,28,32,33,34).
What are the key properties of 5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione?
5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione has a molecular weight of 467.57 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-5-[1-[4-(2H-triazol-4-yl)phenyl]piperazin-2-yl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 54326016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).