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

C21H30N4O — CID 137299321

IUPAC2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCN(CC3CCCCC3)CC2)nn1Cc1ccccc1
InChIInChI=1S/C21H30N4O/c26-21-22-20(23-25(21)16-18-9-5-2-6-10-18)19-11-13-24(14-12-19)15-17-7-3-1-4-8-17/h2,5-6,9-10,17,19H,1,3-4,7-8,11-16H2,(H,22,23,26)
InChIKeyADOAFZMZLZZLAG-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.38
Rot. Bonds5

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

2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299321) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299321
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCN(CC3CCCCC3)CC2)nn1Cc1ccccc1
InChIInChI=1S/C21H30N4O/c26-21-22-20(23-25(21)16-18-9-5-2-6-10-18)19-11-13-24(14-12-19)15-17-7-3-1-4-8-17/h2,5-6,9-10,17,19H,1,3-4,7-8,11-16H2,(H,22,23,26)
InChIKeyADOAFZMZLZZLAG-UHFFFAOYSA-N
XLogP3.38
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299321) is 2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=c1[nH]c(C2CCN(CC3CCCCC3)CC2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is ADOAFZMZLZZLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c26-21-22-20(23-25(21)16-18-9-5-2-6-10-18)19-11-13-24(14-12-19)15-17-7-3-1-4-8-17/h2,5-6,9-10,17,19H,1,3-4,7-8,11-16H2,(H,22,23,26).
What are the key properties of 2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 354.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).