N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide

C25H20ClN5O — CID 135970522

IUPACN-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)C=C(c2ccccc2)N3)c1
InChIInChI=1S/C25H20ClN5O/c1-16-6-5-9-19(14-16)23(32)28-24-29-25-27-21(17-7-3-2-4-8-17)15-22(31(25)30-24)18-10-12-20(26)13-11-18/h2-15,22H,1H3,(H2,27,28,29,30,32)
InChIKeyDGNJMNQGNWDKJM-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.55
Rot. Bonds4

About N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide

N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide (PubChem CID 135970522) has the molecular formula C25H20ClN5O and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide
PubChem CID135970522
Molecular FormulaC25H20ClN5O
Molecular Weight441.92 g/mol
Exact Mass441.14
IUPAC NameN-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)C=C(c2ccccc2)N3)c1
InChIInChI=1S/C25H20ClN5O/c1-16-6-5-9-19(14-16)23(32)28-24-29-25-27-21(17-7-3-2-4-8-17)15-22(31(25)30-24)18-10-12-20(26)13-11-18/h2-15,22H,1H3,(H2,27,28,29,30,32)
InChIKeyDGNJMNQGNWDKJM-UHFFFAOYSA-N
XLogP5.55
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 135970496
3-chloro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride
CID 146052323
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586
3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 135970479
3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 135970469
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2931712
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
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-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-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride
CID 135942064
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-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide?
The IUPAC name of N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide (CID 135970522) is N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)C=C(c2ccccc2)N3)c1.
What is the InChIKey of N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide?
The InChIKey is DGNJMNQGNWDKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O/c1-16-6-5-9-19(14-16)23(32)28-24-29-25-27-21(17-7-3-2-4-8-17)15-22(31(25)30-24)18-10-12-20(26)13-11-18/h2-15,22H,1H3,(H2,27,28,29,30,32).
What are the key properties of N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide?
N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide has a molecular weight of 441.92 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide is sourced from PubChem (CID 135970522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).