3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one

C13H21N5O2 — CID 56750404

IUPAC3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C(=O)C3(N)CC3)CC2)n[nH]c1=O
InChIInChI=1S/C13H21N5O2/c1-2-18-10(15-16-12(18)20)9-3-7-17(8-4-9)11(19)13(14)5-6-13/h9H,2-8,14H2,1H3,(H,16,20)
InChIKeyMOLUXBPLZCGIFZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.21
Rot. Bonds3

About 3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 56750404) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID56750404
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C(=O)C3(N)CC3)CC2)n[nH]c1=O
InChIInChI=1S/C13H21N5O2/c1-2-18-10(15-16-12(18)20)9-3-7-17(8-4-9)11(19)13(14)5-6-13/h9H,2-8,14H2,1H3,(H,16,20)
InChIKeyMOLUXBPLZCGIFZ-UHFFFAOYSA-N
XLogP-0.21
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 56750404) is 3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(C2CCN(C(=O)C3(N)CC3)CC2)n[nH]c1=O.
What is the InChIKey of 3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is MOLUXBPLZCGIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-2-18-10(15-16-12(18)20)9-3-7-17(8-4-9)11(19)13(14)5-6-13/h9H,2-8,14H2,1H3,(H,16,20).
What are the key properties of 3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 279.34 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56750404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).