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

C24H17Cl2N5O — CID 4615586

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

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

N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 4615586) has the molecular formula C24H17Cl2N5O and a molecular weight of 462.34 g/mol. Its IUPAC name is N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
PubChem CID4615586
Molecular FormulaC24H17Cl2N5O
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC NameN-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccccc1
InChIInChI=1S/C24H17Cl2N5O/c25-18-10-6-15(7-11-18)20-14-21(16-8-12-19(26)13-9-16)31-24(27-20)29-23(30-31)28-22(32)17-4-2-1-3-5-17/h1-14,21H,(H2,27,28,29,30,32)
InChIKeyJWVSQLRRWBJTEA-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

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

Frequently Asked Questions

What is the IUPAC name of N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The IUPAC name of N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 4615586) is N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.
What is the SMILES notation for N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The canonical SMILES for N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is O=C(Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccccc1.
What is the InChIKey of N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The InChIKey is JWVSQLRRWBJTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N5O/c25-18-10-6-15(7-11-18)20-14-21(16-8-12-19(26)13-9-16)31-24(27-20)29-23(30-31)28-22(32)17-4-2-1-3-5-17/h1-14,21H,(H2,27,28,29,30,32).
What are the key properties of N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
N-[5,7-bis(4-chlorophenyl)-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 N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 4615586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).