3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C24H23N7O4 — CID 135417772

IUPAC3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)nc32)cc1
InChIInChI=1S/C24H23N7O4/c1-15-5-7-16(8-6-15)14-30-22-20(27-28-30)23(32)26-21(25-22)17-9-11-29(12-10-17)24(33)18-3-2-4-19(13-18)31(34)35/h2-8,13,17H,9-12,14H2,1H3,(H,25,26,32)
InChIKeyYEEQGEGYNXQACD-UHFFFAOYSA-N
MW473.49 g/mol
LogP2.80
Rot. Bonds5

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

3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135417772) has the molecular formula C24H23N7O4 and a molecular weight of 473.49 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135417772
Molecular FormulaC24H23N7O4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)nc32)cc1
InChIInChI=1S/C24H23N7O4/c1-15-5-7-16(8-6-15)14-30-22-20(27-28-30)23(32)26-21(25-22)17-9-11-29(12-10-17)24(33)18-3-2-4-19(13-18)31(34)35/h2-8,13,17H,9-12,14H2,1H3,(H,25,26,32)
InChIKeyYEEQGEGYNXQACD-UHFFFAOYSA-N
XLogP2.80
TPSA139.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135417772) is 3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)nc32)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YEEQGEGYNXQACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O4/c1-15-5-7-16(8-6-15)14-30-22-20(27-28-30)23(32)26-21(25-22)17-9-11-29(12-10-17)24(33)18-3-2-4-19(13-18)31(34)35/h2-8,13,17H,9-12,14H2,1H3,(H,25,26,32).
What are the key properties of 3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 473.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-5-[1-(3-nitrobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135417772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).