3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C23H21ClN6O2 — CID 135470114

IUPAC3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1cccc(Cl)c1)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H21ClN6O2/c24-18-8-4-7-17(13-18)23(32)29-11-9-16(10-12-29)20-25-21-19(22(31)26-20)27-28-30(21)14-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,25,26,31)
InChIKeyVMTKXFJWKKVGRD-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.24
Rot. Bonds4

About 3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135470114) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135470114
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1cccc(Cl)c1)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H21ClN6O2/c24-18-8-4-7-17(13-18)23(32)29-11-9-16(10-12-29)20-25-21-19(22(31)26-20)27-28-30(21)14-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,25,26,31)
InChIKeyVMTKXFJWKKVGRD-UHFFFAOYSA-N
XLogP3.24
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477501
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470113
5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584570
5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450414
5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473414
3-benzyl-5-[1-[(2R)-2-(3-chlorophenyl)butanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136698977
5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[(3-ethoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584693
5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135546719
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477742
5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477671
3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417772
5-(1-benzoylpiperidin-4-yl)-3-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135476885

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135470114) is 3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1cccc(Cl)c1)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)CC1.
What is the InChIKey of 3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VMTKXFJWKKVGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c24-18-8-4-7-17(13-18)23(32)29-11-9-16(10-12-29)20-25-21-19(22(31)26-20)27-28-30(21)14-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,25,26,31).
What are the key properties of 3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 448.91 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135470114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).