4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one

C8H14N4O — CID 107585679

IUPAC4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC1CNCC(n2cn[nH]c2=O)C1
InChIInChI=1S/C8H14N4O/c1-6-2-7(4-9-3-6)12-5-10-11-8(12)13/h5-7,9H,2-4H2,1H3,(H,11,13)
InChIKeyFHHTXRSVJHXQHT-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.26
Rot. Bonds1

About 4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one

4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 107585679) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID107585679
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC1CNCC(n2cn[nH]c2=O)C1
InChIInChI=1S/C8H14N4O/c1-6-2-7(4-9-3-6)12-5-10-11-8(12)13/h5-7,9H,2-4H2,1H3,(H,11,13)
InChIKeyFHHTXRSVJHXQHT-UHFFFAOYSA-N
XLogP-0.26
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one (CID 107585679) is 4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one is CC1CNCC(n2cn[nH]c2=O)C1.
What is the InChIKey of 4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is FHHTXRSVJHXQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-6-2-7(4-9-3-6)12-5-10-11-8(12)13/h5-7,9H,2-4H2,1H3,(H,11,13).
What are the key properties of 4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one?
4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 182.23 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107585679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).