4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C9H17N5O — CID 107410201

IUPAC4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESNCCN1CCC(n2cn[nH]c2=O)CC1
InChIInChI=1S/C9H17N5O/c10-3-6-13-4-1-8(2-5-13)14-7-11-12-9(14)15/h7-8H,1-6,10H2,(H,12,15)
InChIKeyYUHQQHKYCXYSGI-UHFFFAOYSA-N
MW211.27 g/mol
LogP-0.83
Rot. Bonds3

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

4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 107410201) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID107410201
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESNCCN1CCC(n2cn[nH]c2=O)CC1
InChIInChI=1S/C9H17N5O/c10-3-6-13-4-1-8(2-5-13)14-7-11-12-9(14)15/h7-8H,1-6,10H2,(H,12,15)
InChIKeyYUHQQHKYCXYSGI-UHFFFAOYSA-N
XLogP-0.83
TPSA79.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 107410201) is 4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is NCCN1CCC(n2cn[nH]c2=O)CC1.
What is the InChIKey of 4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is YUHQQHKYCXYSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c10-3-6-13-4-1-8(2-5-13)14-7-11-12-9(14)15/h7-8H,1-6,10H2,(H,12,15).
What are the key properties of 4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 211.27 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).