4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one

C8H14N4O — CID 107410535

IUPAC4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CCCCN1
InChIInChI=1S/C8H14N4O/c13-8-11-10-6-12(8)5-7-3-1-2-4-9-7/h6-7,9H,1-5H2,(H,11,13)
InChIKeyVNYPQEVPKBTAIX-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.29
Rot. Bonds2

About 4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one

4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410535) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID107410535
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CCCCN1
InChIInChI=1S/C8H14N4O/c13-8-11-10-6-12(8)5-7-3-1-2-4-9-7/h6-7,9H,1-5H2,(H,11,13)
InChIKeyVNYPQEVPKBTAIX-UHFFFAOYSA-N
XLogP-0.29
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.29
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
3-piperidin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 113463079
4-(2-piperazin-1-ylethyl)-1H-1,2,4-triazol-5-one
CID 67714362
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 107410535) is 4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CC1CCCCN1.
What is the InChIKey of 4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VNYPQEVPKBTAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c13-8-11-10-6-12(8)5-7-3-1-2-4-9-7/h6-7,9H,1-5H2,(H,11,13).
What are the key properties of 4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one?
4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 182.23 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).