[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

C24H22Cl2N6O3 — CID 46092801

IUPAC[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3nc4nccc(-c5ccc(Cl)c(Cl)c5)n4n3)CC2)c1
InChIInChI=1S/C24H22Cl2N6O3/c1-34-17-11-16(12-18(14-17)35-2)22(33)30-7-9-31(10-8-30)24-28-23-27-6-5-21(32(23)29-24)15-3-4-19(25)20(26)13-15/h3-6,11-14H,7-10H2,1-2H3
InChIKeyJVSRXFUMBKHYJF-UHFFFAOYSA-N
MW513.39 g/mol
LogP4.08
Rot. Bonds5

About [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 46092801) has the molecular formula C24H22Cl2N6O3 and a molecular weight of 513.39 g/mol. Its IUPAC name is [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID46092801
Molecular FormulaC24H22Cl2N6O3
Molecular Weight513.39 g/mol
Exact Mass512.11
IUPAC Name[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3nc4nccc(-c5ccc(Cl)c(Cl)c5)n4n3)CC2)c1
InChIInChI=1S/C24H22Cl2N6O3/c1-34-17-11-16(12-18(14-17)35-2)22(33)30-7-9-31(10-8-30)24-28-23-27-6-5-21(32(23)29-24)15-3-4-19(25)20(26)13-15/h3-6,11-14H,7-10H2,1-2H3
InChIKeyJVSRXFUMBKHYJF-UHFFFAOYSA-N
XLogP4.08
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092914
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
CID 46092881
(6-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
CID 46092923
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092874
methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate
CID 46092716
(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082012
(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092733
7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46092965
(2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092938
[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41116948
methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate
CID 46091447
(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092841

Frequently Asked Questions

What is the IUPAC name of [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 46092801) is [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCN(c3nc4nccc(-c5ccc(Cl)c(Cl)c5)n4n3)CC2)c1.
What is the InChIKey of [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is JVSRXFUMBKHYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O3/c1-34-17-11-16(12-18(14-17)35-2)22(33)30-7-9-31(10-8-30)24-28-23-27-6-5-21(32(23)29-24)15-3-4-19(25)20(26)13-15/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 513.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 46092801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).