4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one

C8H15N3O2 — CID 106146069

IUPAC4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(CCO)Cn1cn[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-8(2,3-4-12)5-11-6-9-10-7(11)13/h6,12H,3-5H2,1-2H3,(H,10,13)
InChIKeyYPPRBOSKIXSJSS-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.02
Rot. Bonds4

About 4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one

4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one (PubChem CID 106146069) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one
PubChem CID106146069
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)(CCO)Cn1cn[nH]c1=O
InChIInChI=1S/C8H15N3O2/c1-8(2,3-4-12)5-11-6-9-10-7(11)13/h6,12H,3-5H2,1-2H3,(H,10,13)
InChIKeyYPPRBOSKIXSJSS-UHFFFAOYSA-N
XLogP-0.02
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one (CID 106146069) is 4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one is CC(C)(CCO)Cn1cn[nH]c1=O.
What is the InChIKey of 4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one?
The InChIKey is YPPRBOSKIXSJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-8(2,3-4-12)5-11-6-9-10-7(11)13/h6,12H,3-5H2,1-2H3,(H,10,13).
What are the key properties of 4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one?
4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one has a molecular weight of 185.23 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-2,2-dimethylbutyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106146069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).