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

C16H26N4O2 — CID 90540619

IUPAC4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)C(C)(C)C)CC2)n(C2CC2)c1=O
InChIInChI=1S/C16H26N4O2/c1-16(2,3)14(21)19-9-7-11(8-10-19)13-17-18(4)15(22)20(13)12-5-6-12/h11-12H,5-10H2,1-4H3
InChIKeyPYCXKBQEAAGEGR-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.67
Rot. Bonds2

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

4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 90540619) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID90540619
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)C(C)(C)C)CC2)n(C2CC2)c1=O
InChIInChI=1S/C16H26N4O2/c1-16(2,3)14(21)19-9-7-11(8-10-19)13-17-18(4)15(22)20(13)12-5-6-12/h11-12H,5-10H2,1-4H3
InChIKeyPYCXKBQEAAGEGR-UHFFFAOYSA-N
XLogP1.67
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.67
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-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 90540619) is 4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)C(C)(C)C)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is PYCXKBQEAAGEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2,3)14(21)19-9-7-11(8-10-19)13-17-18(4)15(22)20(13)12-5-6-12/h11-12H,5-10H2,1-4H3.
What are the key properties of 4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 306.41 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).