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

C12H21N3O2 — CID 165497615

IUPAC2-(5-hydroxy-2,2-dimethylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C2CC(O)CCC2(C)C)c(=O)n1C
InChIInChI=1S/C12H21N3O2/c1-8-13-15(11(17)14(8)4)10-7-9(16)5-6-12(10,2)3/h9-10,16H,5-7H2,1-4H3
InChIKeyAVCXGSDYVCCLHW-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.00
Rot. Bonds1

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

2-(5-hydroxy-2,2-dimethylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 165497615) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-hydroxy-2,2-dimethylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID165497615
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-(5-hydroxy-2,2-dimethylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C2CC(O)CCC2(C)C)c(=O)n1C
InChIInChI=1S/C12H21N3O2/c1-8-13-15(11(17)14(8)4)10-7-9(16)5-6-12(10,2)3/h9-10,16H,5-7H2,1-4H3
InChIKeyAVCXGSDYVCCLHW-UHFFFAOYSA-N
XLogP1.00
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.00
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)-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one (CID 165497615) is 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(C2CC(O)CCC2(C)C)c(=O)n1C.
What is the InChIKey of 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is AVCXGSDYVCCLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8-13-15(11(17)14(8)4)10-7-9(16)5-6-12(10,2)3/h9-10,16H,5-7H2,1-4H3.
What are the key properties of 2-(5-hydroxy-2,2-dimethylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one?
2-(5-hydroxy-2,2-dimethylcyclohexyl)-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 239.32 g/mol, XLogP of 1.00, 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)-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 165497615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).