5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C21H31N5O — CID 56751174

IUPAC5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(CC3CCC(N)CC3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H31N5O/c1-24-21(27)26(19-7-3-2-4-8-19)20(23-24)17-6-5-13-25(15-17)14-16-9-11-18(22)12-10-16/h2-4,7-8,16-18H,5-6,9-15,22H2,1H3
InChIKeyIJBMCZWOQINHIX-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.27
Rot. Bonds4

About 5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 56751174) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID56751174
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(CC3CCC(N)CC3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H31N5O/c1-24-21(27)26(19-7-3-2-4-8-19)20(23-24)17-6-5-13-25(15-17)14-16-9-11-18(22)12-10-16/h2-4,7-8,16-18H,5-6,9-15,22H2,1H3
InChIKeyIJBMCZWOQINHIX-UHFFFAOYSA-N
XLogP2.27
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56754248
5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540873
5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95218521
5-[(3R)-1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95214641
2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541003
5-[1-(adamantane-1-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540876
5-[1-(2-indol-1-ylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540828
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540954
5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95199823
ethyl 2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetate
CID 71793801
2-[4-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90541023
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117631

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 56751174) is 5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCCN(CC3CCC(N)CC3)C2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is IJBMCZWOQINHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-24-21(27)26(19-7-3-2-4-8-19)20(23-24)17-6-5-13-25(15-17)14-16-9-11-18(22)12-10-16/h2-4,7-8,16-18H,5-6,9-15,22H2,1H3.
What are the key properties of 5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 369.51 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-aminocyclohexyl)methyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56751174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).