2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one

C11H19N3O2 — CID 165497528

IUPAC2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(C2CC(O)CCC2(C)C)c1=O
InChIInChI=1S/C11H19N3O2/c1-11(2)5-4-8(15)6-9(11)14-10(16)13(3)7-12-14/h7-9,15H,4-6H2,1-3H3
InChIKeySACITVODSBZJFK-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.69
Rot. Bonds1

About 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one

2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 165497528) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID165497528
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(C2CC(O)CCC2(C)C)c1=O
InChIInChI=1S/C11H19N3O2/c1-11(2)5-4-8(15)6-9(11)14-10(16)13(3)7-12-14/h7-9,15H,4-6H2,1-3H3
InChIKeySACITVODSBZJFK-UHFFFAOYSA-N
XLogP0.69
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one (CID 165497528) is 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one is Cn1cnn(C2CC(O)CCC2(C)C)c1=O.
What is the InChIKey of 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is SACITVODSBZJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-11(2)5-4-8(15)6-9(11)14-10(16)13(3)7-12-14/h7-9,15H,4-6H2,1-3H3.
What are the key properties of 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one?
2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 225.29 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 165497528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).