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

C26H22ClN5O — CID 136721876

IUPACN-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C=C(c2ccc(C)cc2)N3)cc1
InChIInChI=1S/C26H22ClN5O/c1-16-3-7-18(8-4-16)22-15-23(19-11-13-21(27)14-12-19)32-26(28-22)30-25(31-32)29-24(33)20-9-5-17(2)6-10-20/h3-15,23H,1-2H3,(H2,28,29,30,31,33)/t23-/m1/s1
InChIKeyZBCDISSVCJHPFR-HSZRJFAPSA-N
MW455.95 g/mol
LogP5.86
Rot. Bonds4

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

N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide (PubChem CID 136721876) has the molecular formula C26H22ClN5O and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
PubChem CID136721876
Molecular FormulaC26H22ClN5O
Molecular Weight455.95 g/mol
Exact Mass455.15
IUPAC NameN-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C=C(c2ccc(C)cc2)N3)cc1
InChIInChI=1S/C26H22ClN5O/c1-16-3-7-18(8-4-16)22-15-23(19-11-13-21(27)14-12-19)32-26(28-22)30-25(31-32)29-24(33)20-9-5-17(2)6-10-20/h3-15,23H,1-2H3,(H2,28,29,30,31,33)/t23-/m1/s1
InChIKeyZBCDISSVCJHPFR-HSZRJFAPSA-N
XLogP5.86
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride
CID 135942064
4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 3786720
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2931712
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 3804390
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
N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride
CID 135897972
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
3-chloro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 135970496
N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide
CID 135970522

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
The IUPAC name of 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) is N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C=C(c2ccc(C)cc2)N3)cc1.
What is the InChIKey of N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
The InChIKey is ZBCDISSVCJHPFR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22ClN5O/c1-16-3-7-18(8-4-16)22-15-23(19-11-13-21(27)14-12-19)32-26(28-22)30-25(31-32)29-24(33)20-9-5-17(2)6-10-20/h3-15,23H,1-2H3,(H2,28,29,30,31,33)/t23-/m1/s1.
What are the key properties of N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide?
N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide has a molecular weight of 455.95 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 136721876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).