3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C16H17N5O2 — CID 163355134

IUPAC3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H17N5O2/c22-14-16(8-4-5-9-16)17-15(23)20(14)10-12-11-21(19-18-12)13-6-2-1-3-7-13/h1-3,6-7,11H,4-5,8-10H2,(H,17,23)
InChIKeyXCZOOBFHVDMKHF-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.63
Rot. Bonds3

About 3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 163355134) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID163355134
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H17N5O2/c22-14-16(8-4-5-9-16)17-15(23)20(14)10-12-11-21(19-18-12)13-6-2-1-3-7-13/h1-3,6-7,11H,4-5,8-10H2,(H,17,23)
InChIKeyXCZOOBFHVDMKHF-UHFFFAOYSA-N
XLogP1.63
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 163355134) is 3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1Cc1cn(-c2ccccc2)nn1.
What is the InChIKey of 3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is XCZOOBFHVDMKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-14-16(8-4-5-9-16)17-15(23)20(14)10-12-11-21(19-18-12)13-6-2-1-3-7-13/h1-3,6-7,11H,4-5,8-10H2,(H,17,23).
What are the key properties of 3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 311.34 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 163355134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).