2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C15H25N5O — CID 70705092

IUPAC2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCC1=O)CCN(Cc1nncn1C)CC2
InChIInChI=1S/C15H25N5O/c1-3-20-11-15(5-4-14(20)21)6-8-19(9-7-15)10-13-17-16-12-18(13)2/h12H,3-11H2,1-2H3
InChIKeyQVJAQFOWMRUEBX-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.04
Rot. Bonds3

About 2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70705092) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70705092
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCC1=O)CCN(Cc1nncn1C)CC2
InChIInChI=1S/C15H25N5O/c1-3-20-11-15(5-4-14(20)21)6-8-19(9-7-15)10-13-17-16-12-18(13)2/h12H,3-11H2,1-2H3
InChIKeyQVJAQFOWMRUEBX-UHFFFAOYSA-N
XLogP1.04
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70705092) is 2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is CCN1CC2(CCC1=O)CCN(Cc1nncn1C)CC2.
What is the InChIKey of 2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is QVJAQFOWMRUEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O/c1-3-20-11-15(5-4-14(20)21)6-8-19(9-7-15)10-13-17-16-12-18(13)2/h12H,3-11H2,1-2H3.
What are the key properties of 2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 291.40 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70705092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).