4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C19H20N8O — CID 56709371

IUPAC4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCN(c3ncnc4nc[nH]c34)CC2)n1Cc1ccccc1
InChIInChI=1S/C19H20N8O/c28-19-25-24-17(27(19)10-13-4-2-1-3-5-13)14-6-8-26(9-7-14)18-15-16(21-11-20-15)22-12-23-18/h1-5,11-12,14H,6-10H2,(H,25,28)(H,20,21,22,23)
InChIKeyRTKQWBUGVIZEMM-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.67
Rot. Bonds4

About 4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 56709371) has the molecular formula C19H20N8O and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID56709371
Molecular FormulaC19H20N8O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCN(c3ncnc4nc[nH]c34)CC2)n1Cc1ccccc1
InChIInChI=1S/C19H20N8O/c28-19-25-24-17(27(19)10-13-4-2-1-3-5-13)14-6-8-26(9-7-14)18-15-16(21-11-20-15)22-12-23-18/h1-5,11-12,14H,6-10H2,(H,25,28)(H,20,21,22,23)
InChIKeyRTKQWBUGVIZEMM-UHFFFAOYSA-N
XLogP1.67
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine
CID 44776748
2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetic acid
CID 56717514
2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 70730559
6-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-7H-purine
CID 75371370
4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56874620
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
6-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-7H-purine
CID 67232922
4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 56861118
6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine
CID 163350823
4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441
4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479
(3S)-3-phenyl-8-(7H-purin-6-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 126425496

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 56709371) is 4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CCN(c3ncnc4nc[nH]c34)CC2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is RTKQWBUGVIZEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O/c28-19-25-24-17(27(19)10-13-4-2-1-3-5-13)14-6-8-26(9-7-14)18-15-16(21-11-20-15)22-12-23-18/h1-5,11-12,14H,6-10H2,(H,25,28)(H,20,21,22,23).
What are the key properties of 4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 376.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56709371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).