4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one

C11H19N3O2 — CID 107410782

IUPAC4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCC1(C)CCC(O)(Cn2cn[nH]c2=O)CC1
InChIInChI=1S/C11H19N3O2/c1-10(2)3-5-11(16,6-4-10)7-14-8-12-13-9(14)15/h8,16H,3-7H2,1-2H3,(H,13,15)
InChIKeyHHVRHSNQUZAJFG-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.90
Rot. Bonds2

About 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one

4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410782) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID107410782
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCC1(C)CCC(O)(Cn2cn[nH]c2=O)CC1
InChIInChI=1S/C11H19N3O2/c1-10(2)3-5-11(16,6-4-10)7-14-8-12-13-9(14)15/h8,16H,3-7H2,1-2H3,(H,13,15)
InChIKeyHHVRHSNQUZAJFG-UHFFFAOYSA-N
XLogP0.90
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one (CID 107410782) is 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one is CC1(C)CCC(O)(Cn2cn[nH]c2=O)CC1.
What is the InChIKey of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HHVRHSNQUZAJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-10(2)3-5-11(16,6-4-10)7-14-8-12-13-9(14)15/h8,16H,3-7H2,1-2H3,(H,13,15).
What are the key properties of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one?
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 225.29 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).