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

C17H25N5O2 — CID 163355073

IUPAC3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1Cc1cn(CC2CCCCC2)nn1
InChIInChI=1S/C17H25N5O2/c23-15-17(8-4-5-9-17)18-16(24)22(15)12-14-11-21(20-19-14)10-13-6-2-1-3-7-13/h11,13H,1-10,12H2,(H,18,24)
InChIKeySOASRPDJCGBTAD-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.22
Rot. Bonds4

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

3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 163355073) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID163355073
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1Cc1cn(CC2CCCCC2)nn1
InChIInChI=1S/C17H25N5O2/c23-15-17(8-4-5-9-17)18-16(24)22(15)12-14-11-21(20-19-14)10-13-6-2-1-3-7-13/h11,13H,1-10,12H2,(H,18,24)
InChIKeySOASRPDJCGBTAD-UHFFFAOYSA-N
XLogP2.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.22
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-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 163355073) is 3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1Cc1cn(CC2CCCCC2)nn1.
What is the InChIKey of 3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is SOASRPDJCGBTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c23-15-17(8-4-5-9-17)18-16(24)22(15)12-14-11-21(20-19-14)10-13-6-2-1-3-7-13/h11,13H,1-10,12H2,(H,18,24).
What are the key properties of 3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 331.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 163355073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).