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

C16H28N4O2 — CID 90541133

IUPAC2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCCCC(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1
InChIInChI=1S/C16H28N4O2/c1-5-6-9-14(21)19-10-7-8-13(11-19)15-17-18(4)16(22)20(15)12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyJJUHCJMHBYUXTG-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.06
Rot. Bonds5

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

2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541133) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541133
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCCCC(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1
InChIInChI=1S/C16H28N4O2/c1-5-6-9-14(21)19-10-7-8-13(11-19)15-17-18(4)16(22)20(15)12(2)3/h12-13H,5-11H2,1-4H3
InChIKeyJJUHCJMHBYUXTG-UHFFFAOYSA-N
XLogP2.06
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

3-(1-Acetylpiperidin-3-YL)-4-cyclopentyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 110196073
3-(1-acetylpiperidin-3-yl)-4-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90541129
3-(1-isobutyrylpiperidin-3-yl)-4-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90541132
3-(1-(cyclopropanecarbonyl)piperidin-3-yl)-4-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 90541139
5-[1-(2-cyclopentylacetyl)-4-piperidyl]-4-isopropyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91920103
1-acetyl-N-methyl-N-(2-methyl-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4-piperidinecarboxamide
CID 91922703
5-(1-Acetylpiperidin-3-yl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 110196074
4-Ethyl-2-methyl-5-[1-(2-methylpropanoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 110196077
4-[1-(2-Cyclopentylacetyl)piperidin-4-YL]-3-cyclopropyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 124077926
4-[1-(2-Cyclohexylacetyl)piperidin-4-YL]-1,3-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 132438161
5-[(3S)-1-butanoylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 164638600
1-{3-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl}azepan-2-one
CID 56717886

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541133) is 2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one is CCCCC(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1.
What is the InChIKey of 2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is JJUHCJMHBYUXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-5-6-9-14(21)19-10-7-8-13(11-19)15-17-18(4)16(22)20(15)12(2)3/h12-13H,5-11H2,1-4H3.
What are the key properties of 2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one?
2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 308.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-pentanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).