methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate

C24H23ClN6O2 — CID 60502606

IUPACmethyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
InChIInChI=1S/C24H23ClN6O2/c1-33-23(32)22(18-7-9-19(25)10-8-18)30-13-11-29(12-14-30)21-15-20(17-5-3-2-4-6-17)28-24-26-16-27-31(21)24/h2-10,15-16,22H,11-14H2,1H3
InChIKeyKCCVEFGYYPDRMX-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.48
Rot. Bonds5

About methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate (PubChem CID 60502606) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate
PubChem CID60502606
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
InChIInChI=1S/C24H23ClN6O2/c1-33-23(32)22(18-7-9-19(25)10-8-18)30-13-11-29(12-14-30)21-15-20(17-5-3-2-4-6-17)28-24-26-16-27-31(21)24/h2-10,15-16,22H,11-14H2,1H3
InChIKeyKCCVEFGYYPDRMX-UHFFFAOYSA-N
XLogP3.48
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate (CID 60502606) is methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate?
The InChIKey is KCCVEFGYYPDRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-33-23(32)22(18-7-9-19(25)10-8-18)30-13-11-29(12-14-30)21-15-20(17-5-3-2-4-6-17)28-24-26-16-27-31(21)24/h2-10,15-16,22H,11-14H2,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate has a molecular weight of 462.94 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 60502606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).