4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one

C13H22N4O — CID 81480280

IUPAC4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCCN2)n1C1CCCCC1
InChIInChI=1S/C13H22N4O/c18-13-16-15-12(11-8-4-5-9-14-11)17(13)10-6-2-1-3-7-10/h10-11,14H,1-9H2,(H,16,18)
InChIKeyGXJPUALYUDRPHF-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.89
Rot. Bonds2

About 4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one

4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 81480280) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
PubChem CID81480280
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCCCN2)n1C1CCCCC1
InChIInChI=1S/C13H22N4O/c18-13-16-15-12(11-8-4-5-9-14-11)17(13)10-6-2-1-3-7-10/h10-11,14H,1-9H2,(H,16,18)
InChIKeyGXJPUALYUDRPHF-UHFFFAOYSA-N
XLogP1.89
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one (CID 81480280) is 4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CCCCN2)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is GXJPUALYUDRPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c18-13-16-15-12(11-8-4-5-9-14-11)17(13)10-6-2-1-3-7-10/h10-11,14H,1-9H2,(H,16,18).
What are the key properties of 4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 250.35 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81480280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).