4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one

C16H26N4O2 — CID 90540618

IUPAC4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one
SMILESCCCCC(=O)N1CCC(c2nn(C)c(=O)n2C2CC2)CC1
InChIInChI=1S/C16H26N4O2/c1-3-4-5-14(21)19-10-8-12(9-11-19)15-17-18(2)16(22)20(15)13-6-7-13/h12-13H,3-11H2,1-2H3
InChIKeyFJXGPFOSSMCYAL-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.81
Rot. Bonds5

About 4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one

4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one (PubChem CID 90540618) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one
PubChem CID90540618
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one
SMILESCCCCC(=O)N1CCC(c2nn(C)c(=O)n2C2CC2)CC1
InChIInChI=1S/C16H26N4O2/c1-3-4-5-14(21)19-10-8-12(9-11-19)15-17-18(2)16(22)20(15)13-6-7-13/h12-13H,3-11H2,1-2H3
InChIKeyFJXGPFOSSMCYAL-UHFFFAOYSA-N
XLogP1.81
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one (CID 90540618) is 4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one is CCCCC(=O)N1CCC(c2nn(C)c(=O)n2C2CC2)CC1.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one?
The InChIKey is FJXGPFOSSMCYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-3-4-5-14(21)19-10-8-12(9-11-19)15-17-18(2)16(22)20(15)13-6-7-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one has a molecular weight of 306.41 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-(1-pentanoylpiperidin-4-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 90540618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).