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

C25H20Cl3N5O — CID 135942064

IUPACN-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)C=C(c2ccc(Cl)cc2)N3)cc1.Cl
InChIInChI=1S/C25H19Cl2N5O.ClH/c1-15-2-4-18(5-3-15)23(33)29-24-30-25-28-21(16-6-10-19(26)11-7-16)14-22(32(25)31-24)17-8-12-20(27)13-9-17;/h2-14,22H,1H3,(H2,28,29,30,31,33);1H
InChIKeyUSWITERHMGDKAV-UHFFFAOYSA-N
MW512.83 g/mol
LogP6.62
Rot. Bonds4

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

N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride (PubChem CID 135942064) has the molecular formula C25H20Cl3N5O and a molecular weight of 512.83 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]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride
PubChem CID135942064
Molecular FormulaC25H20Cl3N5O
Molecular Weight512.83 g/mol
Exact Mass511.07
IUPAC NameN-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)C=C(c2ccc(Cl)cc2)N3)cc1.Cl
InChIInChI=1S/C25H19Cl2N5O.ClH/c1-15-2-4-18(5-3-15)23(33)29-24-30-25-28-21(16-6-10-19(26)11-7-16)14-22(32(25)31-24)17-8-12-20(27)13-9-17;/h2-14,22H,1H3,(H2,28,29,30,31,33);1H
InChIKeyUSWITERHMGDKAV-UHFFFAOYSA-N
XLogP6.62
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.83
LogP ≤ 56.62
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-[(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-[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-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride
CID 135897972
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
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
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-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
CID 136721905

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]-4-methylbenzamide;hydrochloride?
The IUPAC name of N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride (CID 135942064) is N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride.
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]-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)C=C(c2ccc(Cl)cc2)N3)cc1.Cl.
What is the InChIKey of N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride?
The InChIKey is USWITERHMGDKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O.ClH/c1-15-2-4-18(5-3-15)23(33)29-24-30-25-28-21(16-6-10-19(26)11-7-16)14-22(32(25)31-24)17-8-12-20(27)13-9-17;/h2-14,22H,1H3,(H2,28,29,30,31,33);1H.
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]-4-methylbenzamide;hydrochloride?
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride has a molecular weight of 512.83 g/mol, XLogP of 6.62, 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]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 135942064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).