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

C8H14N4O — CID 107410552

IUPAC4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC1NCCCC1n1cn[nH]c1=O
InChIInChI=1S/C8H14N4O/c1-6-7(3-2-4-9-6)12-5-10-11-8(12)13/h5-7,9H,2-4H2,1H3,(H,11,13)
InChIKeyQUDKXNDJKYYIQA-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.12
Rot. Bonds1

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

4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one (PubChem CID 107410552) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
PubChem CID107410552
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
SMILESCC1NCCCC1n1cn[nH]c1=O
InChIInChI=1S/C8H14N4O/c1-6-7(3-2-4-9-6)12-5-10-11-8(12)13/h5-7,9H,2-4H2,1H3,(H,11,13)
InChIKeyQUDKXNDJKYYIQA-UHFFFAOYSA-N
XLogP-0.12
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 ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 91643274
2,4-Dihydro-4-(4-piperidinyl)-3H-1,2,4-triazol-3-one
CID 68502202
4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 107410559
2-(piperidin-2-ylmethyl)-4H-1,2,4-triazol-3-one
CID 136313210
4-cyclopentyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81479703
4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480280
4-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81481034
4-ethyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81481035
4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81482024
3-piperidin-2-yl-4-propyl-1H-1,2,4-triazol-5-one
CID 81482025
3-piperidin-2-yl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 81482169
4-cyclopropyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81482305

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one (CID 107410552) is 4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one is CC1NCCCC1n1cn[nH]c1=O.
What is the InChIKey of 4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is QUDKXNDJKYYIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-6-7(3-2-4-9-6)12-5-10-11-8(12)13/h5-7,9H,2-4H2,1H3,(H,11,13).
What are the key properties of 4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one?
4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 182.23 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).