5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one

C13H22N4O2 — CID 166265617

IUPAC5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2CC(O)CC3(CCCC3)C2)[nH]c1=O
InChIInChI=1S/C13H22N4O2/c1-16-12(19)14-11(15-16)8-17-7-10(18)6-13(9-17)4-2-3-5-13/h10,18H,2-9H2,1H3,(H,14,15,19)
InChIKeyYRKZYRWZIGUVDY-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.24
Rot. Bonds2

About 5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 166265617) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID166265617
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2CC(O)CC3(CCCC3)C2)[nH]c1=O
InChIInChI=1S/C13H22N4O2/c1-16-12(19)14-11(15-16)8-17-7-10(18)6-13(9-17)4-2-3-5-13/h10,18H,2-9H2,1H3,(H,14,15,19)
InChIKeyYRKZYRWZIGUVDY-UHFFFAOYSA-N
XLogP0.24
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 166265617) is 5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CN2CC(O)CC3(CCCC3)C2)[nH]c1=O.
What is the InChIKey of 5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is YRKZYRWZIGUVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-16-12(19)14-11(15-16)8-17-7-10(18)6-13(9-17)4-2-3-5-13/h10,18H,2-9H2,1H3,(H,14,15,19).
What are the key properties of 5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 266.34 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 166265617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).