4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one

C8H14N4O — CID 107410536

IUPAC4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CCCNC1
InChIInChI=1S/C8H14N4O/c13-8-11-10-6-12(8)5-7-2-1-3-9-4-7/h6-7,9H,1-5H2,(H,11,13)
InChIKeyCQOLTZCHSWEODV-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.43
Rot. Bonds2

About 4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one

4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410536) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is 4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID107410536
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC1CCCNC1
InChIInChI=1S/C8H14N4O/c13-8-11-10-6-12(8)5-7-2-1-3-9-4-7/h6-7,9H,1-5H2,(H,11,13)
InChIKeyCQOLTZCHSWEODV-UHFFFAOYSA-N
XLogP-0.43
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 ≤ 5-0.43
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
3-(Piperidin-3-YL)-4-(propan-2-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81487694
4-Ethyl-5-(piperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 81488374
2,4-Dihydro-4-(4-piperidinyl)-3H-1,2,4-triazol-3-one
CID 68502202
3-piperidin-3-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013731
4-methyl-3-(5-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 137944261
4-butyl-3-piperidin-3-yl-1H-1,2,4-triazol-5-one
CID 81488373
3-piperidin-3-yl-4-propyl-1H-1,2,4-triazol-5-one
CID 81488808
4-Methyl-2-(piperidin-3-ylmethyl)-1,2,4-triazol-3-one
CID 81947610
4-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-5-one
CID 84048286
4-ethyl-3-[(3R)-piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 96080056
4-ethyl-3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 96080057

Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one (CID 107410536) is 4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CC1CCCNC1.
What is the InChIKey of 4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is CQOLTZCHSWEODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c13-8-11-10-6-12(8)5-7-2-1-3-9-4-7/h6-7,9H,1-5H2,(H,11,13).
What are the key properties of 4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one?
4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 182.23 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-3-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).