4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one

C17H28N4O2 — CID 90540621

IUPAC4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)CC(C)(C)C)CC2)n(C2CC2)c1=O
InChIInChI=1S/C17H28N4O2/c1-17(2,3)11-14(22)20-9-7-12(8-10-20)15-18-19(4)16(23)21(15)13-5-6-13/h12-13H,5-11H2,1-4H3
InChIKeyBMVICVOWDVQESF-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.06
Rot. Bonds3

About 4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one

4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 90540621) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID90540621
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)CC(C)(C)C)CC2)n(C2CC2)c1=O
InChIInChI=1S/C17H28N4O2/c1-17(2,3)11-14(22)20-9-7-12(8-10-20)15-18-19(4)16(23)21(15)13-5-6-13/h12-13H,5-11H2,1-4H3
InChIKeyBMVICVOWDVQESF-UHFFFAOYSA-N
XLogP2.06
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 90540621) is 4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)CC(C)(C)C)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is BMVICVOWDVQESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2,3)11-14(22)20-9-7-12(8-10-20)15-18-19(4)16(23)21(15)13-5-6-13/h12-13H,5-11H2,1-4H3.
What are the key properties of 4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 320.44 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).