4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide

C24H24ClN7O2 — CID 135449513

IUPAC4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H24ClN7O2/c1-15-5-7-19(8-6-15)26-24(34)31-11-9-17(10-12-31)21-27-22-20(23(33)28-21)29-30-32(22)14-16-3-2-4-18(25)13-16/h2-8,13,17H,9-12,14H2,1H3,(H,26,34)(H,27,28,33)
InChIKeyNOXSDAUDKSTXGB-UHFFFAOYSA-N
MW477.96 g/mol
LogP3.94
Rot. Bonds4

About 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide

4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide (PubChem CID 135449513) has the molecular formula C24H24ClN7O2 and a molecular weight of 477.96 g/mol. Its IUPAC name is 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide
PubChem CID135449513
Molecular FormulaC24H24ClN7O2
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Name4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H24ClN7O2/c1-15-5-7-19(8-6-15)26-24(34)31-11-9-17(10-12-31)21-27-22-20(23(33)28-21)29-30-32(22)14-16-3-2-4-18(25)13-16/h2-8,13,17H,9-12,14H2,1H3,(H,26,34)(H,27,28,33)
InChIKeyNOXSDAUDKSTXGB-UHFFFAOYSA-N
XLogP3.94
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide (CID 135449513) is 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide?
The InChIKey is NOXSDAUDKSTXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O2/c1-15-5-7-19(8-6-15)26-24(34)31-11-9-17(10-12-31)21-27-22-20(23(33)28-21)29-30-32(22)14-16-3-2-4-18(25)13-16/h2-8,13,17H,9-12,14H2,1H3,(H,26,34)(H,27,28,33).
What are the key properties of 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide?
4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide has a molecular weight of 477.96 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-N-(4-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 135449513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).