N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide

C12H22N4O3 — CID 110007915

IUPACN-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
SMILESCn1cnn(CC(=O)NC(CO)CC(C)(C)C)c1=O
InChIInChI=1S/C12H22N4O3/c1-12(2,3)5-9(7-17)14-10(18)6-16-11(19)15(4)8-13-16/h8-9,17H,5-7H2,1-4H3,(H,14,18)
InChIKeyJJSKATXIYHCSIM-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.50
Rot. Bonds5

About N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide

N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide (PubChem CID 110007915) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
PubChem CID110007915
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC NameN-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
SMILESCn1cnn(CC(=O)NC(CO)CC(C)(C)C)c1=O
InChIInChI=1S/C12H22N4O3/c1-12(2,3)5-9(7-17)14-10(18)6-16-11(19)15(4)8-13-16/h8-9,17H,5-7H2,1-4H3,(H,14,18)
InChIKeyJJSKATXIYHCSIM-UHFFFAOYSA-N
XLogP-0.50
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide (CID 110007915) is N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide is Cn1cnn(CC(=O)NC(CO)CC(C)(C)C)c1=O.
What is the InChIKey of N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The InChIKey is JJSKATXIYHCSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-12(2,3)5-9(7-17)14-10(18)6-16-11(19)15(4)8-13-16/h8-9,17H,5-7H2,1-4H3,(H,14,18).
What are the key properties of N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide has a molecular weight of 270.33 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4,4-dimethylpentan-2-yl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 110007915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).