5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C23H21ClN6O2 — CID 135473414

IUPAC5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C23H21ClN6O2/c24-18-9-5-4-8-17(18)14-30-21-19(27-28-30)22(31)26-20(25-21)15-10-12-29(13-11-15)23(32)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,25,26,31)
InChIKeyLDCRKTYWCSXTSB-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.24
Rot. Bonds4

About 5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135473414) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135473414
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C23H21ClN6O2/c24-18-9-5-4-8-17(18)14-30-21-19(27-28-30)22(31)26-20(25-21)15-10-12-29(13-11-15)23(32)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,25,26,31)
InChIKeyLDCRKTYWCSXTSB-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-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135546719
3-[(2-chlorophenyl)methyl]-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135439097
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-(furan-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135476885
3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470114
3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417874
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-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477501
3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473551
3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135875388
5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418152
3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135481308

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135473414) is 5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of 5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LDCRKTYWCSXTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c24-18-9-5-4-8-17(18)14-30-21-19(27-28-30)22(31)26-20(25-21)15-10-12-29(13-11-15)23(32)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,25,26,31).
What are the key properties of 5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-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 5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135473414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).