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

C14H24N4O2 — CID 90541131

IUPAC2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCC(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1
InChIInChI=1S/C14H24N4O2/c1-5-12(19)17-8-6-7-11(9-17)13-15-16(4)14(20)18(13)10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyRWHUDRMJLRRXHT-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.28
Rot. Bonds3

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

2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541131) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541131
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCC(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1
InChIInChI=1S/C14H24N4O2/c1-5-12(19)17-8-6-7-11(9-17)13-15-16(4)14(20)18(13)10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyRWHUDRMJLRRXHT-UHFFFAOYSA-N
XLogP1.28
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541131) is 2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one is CCC(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1.
What is the InChIKey of 2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is RWHUDRMJLRRXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-5-12(19)17-8-6-7-11(9-17)13-15-16(4)14(20)18(13)10(2)3/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one?
2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 280.37 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-propanoylpiperidin-3-yl)-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).