N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide

C26H22ClN5O2 — CID 135970508

IUPACN-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nc2n(n1)C(c1ccc(C)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C26H22ClN5O2/c1-16-7-9-18(10-8-16)22-15-21(17-11-13-19(27)14-12-17)28-26-30-25(31-32(22)26)29-24(33)20-5-3-4-6-23(20)34-2/h3-15,22H,1-2H3,(H2,28,29,30,31,33)
InChIKeyKGIUNJLLTQMEBG-UHFFFAOYSA-N
MW471.95 g/mol
LogP5.56
Rot. Bonds5

About N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide

N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide (PubChem CID 135970508) has the molecular formula C26H22ClN5O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
PubChem CID135970508
Molecular FormulaC26H22ClN5O2
Molecular Weight471.95 g/mol
Exact Mass471.15
IUPAC NameN-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1nc2n(n1)C(c1ccc(C)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C26H22ClN5O2/c1-16-7-9-18(10-8-16)22-15-21(17-11-13-19(27)14-12-17)28-26-30-25(31-32(22)26)29-24(33)20-5-3-4-6-23(20)34-2/h3-15,22H,1-2H3,(H2,28,29,30,31,33)
InChIKeyKGIUNJLLTQMEBG-UHFFFAOYSA-N
XLogP5.56
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 136721883
N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 136721876
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride
CID 135942064
2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 135970494
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586
N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 136721905
N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 136915736
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 3804390
N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
CID 135970527
N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136745549
N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136745550
3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 136721974

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide (CID 135970508) is N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1nc2n(n1)C(c1ccc(C)cc1)C=C(c1ccc(Cl)cc1)N2.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide?
The InChIKey is KGIUNJLLTQMEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2/c1-16-7-9-18(10-8-16)22-15-21(17-11-13-19(27)14-12-17)28-26-30-25(31-32(22)26)29-24(33)20-5-3-4-6-23(20)34-2/h3-15,22H,1-2H3,(H2,28,29,30,31,33).
What are the key properties of N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide?
N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide has a molecular weight of 471.95 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 135970508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).