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

C12H16N6O3 — CID 60713024

IUPAC8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CCn3cncn3)CC2)N1
InChIInChI=1S/C12H16N6O3/c19-9(1-4-18-8-13-7-14-18)17-5-2-12(3-6-17)10(20)15-11(21)16-12/h7-8H,1-6H2,(H2,15,16,20,21)
InChIKeyJMHPPPCLAWFVJK-UHFFFAOYSA-N
MW292.30 g/mol
LogP-1.13
Rot. Bonds3

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

8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 60713024) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID60713024
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(C(=O)CCn3cncn3)CC2)N1
InChIInChI=1S/C12H16N6O3/c19-9(1-4-18-8-13-7-14-18)17-5-2-12(3-6-17)10(20)15-11(21)16-12/h7-8H,1-6H2,(H2,15,16,20,21)
InChIKeyJMHPPPCLAWFVJK-UHFFFAOYSA-N
XLogP-1.13
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-butanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109419
8-(4-aminobutanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 54873031
3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid
CID 43522089
4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one
CID 60718090
8-[3-(1-methyltriazol-4-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166398495
8-(3-phenothiazin-10-ylpropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 55492292
3,3-dimethyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one
CID 63607225
8-[2-(methylamino)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 54873032
1-benzyl-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165419853
8-(imidazole-1-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 81257107
8-[2-[1-(aminomethyl)cyclobutyl]acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 81171740
4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 56907332

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 60713024) is 8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(C(=O)CCn3cncn3)CC2)N1.
What is the InChIKey of 8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is JMHPPPCLAWFVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c19-9(1-4-18-8-13-7-14-18)17-5-2-12(3-6-17)10(20)15-11(21)16-12/h7-8H,1-6H2,(H2,15,16,20,21).
What are the key properties of 8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 292.30 g/mol, XLogP of -1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 60713024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).