1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C20H24N6O3 — CID 165419853

IUPAC1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C(CCCn1cncn1)N1CCC2(CC1)C(=O)NC(=O)N2Cc1ccccc1
InChIInChI=1S/C20H24N6O3/c27-17(7-4-10-25-15-21-14-22-25)24-11-8-20(9-12-24)18(28)23-19(29)26(20)13-16-5-2-1-3-6-16/h1-3,5-6,14-15H,4,7-13H2,(H,23,28,29)
InChIKeyMSQHHIXQIWLFQJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.17
Rot. Bonds6

About 1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 165419853) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID165419853
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C(CCCn1cncn1)N1CCC2(CC1)C(=O)NC(=O)N2Cc1ccccc1
InChIInChI=1S/C20H24N6O3/c27-17(7-4-10-25-15-21-14-22-25)24-11-8-20(9-12-24)18(28)23-19(29)26(20)13-16-5-2-1-3-6-16/h1-3,5-6,14-15H,4,7-13H2,(H,23,28,29)
InChIKeyMSQHHIXQIWLFQJ-UHFFFAOYSA-N
XLogP1.17
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-8-(2-ethoxyacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165418293
1-benzyl-8-[2-(2-oxopyrimidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165417874
1-(3,3-diphenylpiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 72854237
1-benzyl-8-(cyclobutanecarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165427416
1-benzyl-8-(1,2-oxazole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165424928
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700
(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 155912950
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 154564757
1-benzyl-8-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165427848
8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 60713024
1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96534653
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 136567714

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 165419853) is 1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C(CCCn1cncn1)N1CCC2(CC1)C(=O)NC(=O)N2Cc1ccccc1.
What is the InChIKey of 1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is MSQHHIXQIWLFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c27-17(7-4-10-25-15-21-14-22-25)24-11-8-20(9-12-24)18(28)23-19(29)26(20)13-16-5-2-1-3-6-16/h1-3,5-6,14-15H,4,7-13H2,(H,23,28,29).
What are the key properties of 1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 396.45 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 165419853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).