5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one

C21H30N4O2 — CID 137291230

IUPAC5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(CC4CCCCC4)C3)[nH]c2=O)cc1
InChIInChI=1S/C21H30N4O2/c1-27-19-11-9-18(10-12-19)25-21(26)22-20(23-25)17-8-5-13-24(15-17)14-16-6-3-2-4-7-16/h9-12,16-17H,2-8,13-15H2,1H3,(H,22,23,26)
InChIKeyCMAKZTFYAPCSSG-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.33
Rot. Bonds5

About 5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one

5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137291230) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID137291230
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(CC4CCCCC4)C3)[nH]c2=O)cc1
InChIInChI=1S/C21H30N4O2/c1-27-19-11-9-18(10-12-19)25-21(26)22-20(23-25)17-8-5-13-24(15-17)14-16-6-3-2-4-7-16/h9-12,16-17H,2-8,13-15H2,1H3,(H,22,23,26)
InChIKeyCMAKZTFYAPCSSG-UHFFFAOYSA-N
XLogP3.33
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

N-[3-(4-benzylpiperidin-1-yl)propyl]-N'-(4-methoxyphenyl)urea
CID 16193711
2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299306
CID 137299438
CID 137299438
8-amino-2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3(2H)-one
CID 137644190
2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,7H)-dione
CID 137644481
2-(cyclopropylmethyl)-4-(4-methoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3705000
5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299335
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299435
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299468
CID 137299529
CID 137299529
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299537
Propiophenone, 3-(diethylamino)-, 4-(p-methoxyphenyl)semicarbazone, hydrochloride
CID 24843878

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 137291230) is 5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCCN(CC4CCCCC4)C3)[nH]c2=O)cc1.
What is the InChIKey of 5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is CMAKZTFYAPCSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-27-19-11-9-18(10-12-19)25-21(26)22-20(23-25)17-8-5-13-24(15-17)14-16-6-3-2-4-7-16/h9-12,16-17H,2-8,13-15H2,1H3,(H,22,23,26).
What are the key properties of 5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 370.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137291230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).