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

C25H19Cl2N5O2 — CID 3786720

IUPAC4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESCOc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C25H19Cl2N5O2/c1-34-20-12-6-16(7-13-20)22-14-21(15-2-8-18(26)9-3-15)28-25-30-24(31-32(22)25)29-23(33)17-4-10-19(27)11-5-17/h2-14,22H,1H3,(H2,28,29,30,31,33)
InChIKeyYQVVHIRIDDKTRA-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.90
Rot. Bonds5

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

4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 3786720) has the molecular formula C25H19Cl2N5O2 and a molecular weight of 492.37 g/mol. Its IUPAC name is 4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
PubChem CID3786720
Molecular FormulaC25H19Cl2N5O2
Molecular Weight492.37 g/mol
Exact Mass491.09
IUPAC Name4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESCOc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccc(Cl)cc4)nn32)cc1
InChIInChI=1S/C25H19Cl2N5O2/c1-34-20-12-6-16(7-13-20)22-14-21(15-2-8-18(26)9-3-15)28-25-30-24(31-32(22)25)29-23(33)17-4-10-19(27)11-5-17/h2-14,22H,1H3,(H2,28,29,30,31,33)
InChIKeyYQVVHIRIDDKTRA-UHFFFAOYSA-N
XLogP5.90
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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-[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-[(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
(E)-N-[(7R)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136674288
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-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
CID 135970508
2,5-bis(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3697282
(E)-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136721605

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The IUPAC name of 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) is 4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is COc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccc(Cl)cc4)nn32)cc1.
What is the InChIKey of 4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The InChIKey is YQVVHIRIDDKTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O2/c1-34-20-12-6-16(7-13-20)22-14-21(15-2-8-18(26)9-3-15)28-25-30-24(31-32(22)25)29-23(33)17-4-10-19(27)11-5-17/h2-14,22H,1H3,(H2,28,29,30,31,33).
What are the key properties of 4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide has a molecular weight of 492.37 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 3786720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).