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

C14H18N4O — CID 137015196

IUPAC2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCCNC2)nn1Cc1ccccc1
InChIInChI=1S/C14H18N4O/c19-14-16-13(12-7-4-8-15-9-12)17-18(14)10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2,(H,16,17,19)
InChIKeyRZHKHHRJNLEWIF-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.09
Rot. Bonds3

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

2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one (PubChem CID 137015196) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one
PubChem CID137015196
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(C2CCCNC2)nn1Cc1ccccc1
InChIInChI=1S/C14H18N4O/c19-14-16-13(12-7-4-8-15-9-12)17-18(14)10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2,(H,16,17,19)
InChIKeyRZHKHHRJNLEWIF-UHFFFAOYSA-N
XLogP1.09
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-benzylpyrazol-3-yl)piperidine
CID 83392632
2-benzyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299300
2-benzyl-5-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299556
2-[(4-fluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56867287
2-benzyl-4-(3-piperidin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one
CID 167851570
2-[(3-fluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95558060
1-benzyl-5-pyrrolidin-3-yl-1,2,4-triazole
CID 84692041
2-[(3-methylphenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one;hydrochloride
CID 154885697
2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95558845
4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one
CID 56701034
2-benzyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136999526
2-(naphthalen-1-ylmethyl)-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56871829

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one (CID 137015196) is 2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one is O=c1[nH]c(C2CCCNC2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one?
The InChIKey is RZHKHHRJNLEWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c19-14-16-13(12-7-4-8-15-9-12)17-18(14)10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2,(H,16,17,19).
What are the key properties of 2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one?
2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one has a molecular weight of 258.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137015196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).