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

C24H17Cl2N5O — CID 135970469

IUPAC3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Cl)cc1)N2)c1cccc(Cl)c1
InChIInChI=1S/C24H17Cl2N5O/c25-18-11-9-15(10-12-18)20-14-21(16-5-2-1-3-6-16)31-24(27-20)29-23(30-31)28-22(32)17-7-4-8-19(26)13-17/h1-14,21H,(H2,27,28,29,30,32)
InChIKeyDRBRFWZOKOIMOI-UHFFFAOYSA-N
MW462.34 g/mol
LogP5.89
Rot. Bonds4

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

3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 135970469) has the molecular formula C24H17Cl2N5O and a molecular weight of 462.34 g/mol. Its IUPAC name is 3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
PubChem CID135970469
Molecular FormulaC24H17Cl2N5O
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC Name3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Cl)cc1)N2)c1cccc(Cl)c1
InChIInChI=1S/C24H17Cl2N5O/c25-18-11-9-15(10-12-18)20-14-21(16-5-2-1-3-6-16)31-24(27-20)29-23(30-31)28-22(32)17-7-4-8-19(26)13-17/h1-14,21H,(H2,27,28,29,30,32)
InChIKeyDRBRFWZOKOIMOI-UHFFFAOYSA-N
XLogP5.89
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 135970496
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-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride
CID 146052323
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-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide
CID 135970522
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
3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride
CID 146052350
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-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide
CID 3370097
N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride
CID 135897972

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 135970469) is 3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is O=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Cl)cc1)N2)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The InChIKey is DRBRFWZOKOIMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N5O/c25-18-11-9-15(10-12-18)20-14-21(16-5-2-1-3-6-16)31-24(27-20)29-23(30-31)28-22(32)17-7-4-8-19(26)13-17/h1-14,21H,(H2,27,28,29,30,32).
What are the key properties of 3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide has a molecular weight of 462.34 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 135970469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).