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

C23H21Cl2N7O2 — CID 41245233

IUPAC(2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)ncnc32)cc1
InChIInChI=1S/C23H21Cl2N7O2/c1-2-34-17-6-4-16(5-7-17)32-22-20(28-29-32)21(26-14-27-22)30-9-11-31(12-10-30)23(33)18-8-3-15(24)13-19(18)25/h3-8,13-14H,2,9-12H2,1H3
InChIKeyBCIKKCQUKNLKNB-UHFFFAOYSA-N
MW498.37 g/mol
LogP3.88
Rot. Bonds5

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

(2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (PubChem CID 41245233) has the molecular formula C23H21Cl2N7O2 and a molecular weight of 498.37 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
PubChem CID41245233
Molecular FormulaC23H21Cl2N7O2
Molecular Weight498.37 g/mol
Exact Mass497.11
IUPAC Name(2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)ncnc32)cc1
InChIInChI=1S/C23H21Cl2N7O2/c1-2-34-17-6-4-16(5-7-17)32-22-20(28-29-32)21(26-14-27-22)30-9-11-31(12-10-30)23(33)18-8-3-15(24)13-19(18)25/h3-8,13-14H,2,9-12H2,1H3
InChIKeyBCIKKCQUKNLKNB-UHFFFAOYSA-N
XLogP3.88
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2,4-dichlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811322
[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 41243977
(4-ethoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844817
[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41243999
2-(4-chlorophenoxy)-1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244139
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one
CID 41245132
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 41245297
(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811315
1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 26844796
(2,4-dimethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099570
(4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099576
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 16811409

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (CID 41245233) is (2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)ncnc32)cc1.
What is the InChIKey of (2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The InChIKey is BCIKKCQUKNLKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N7O2/c1-2-34-17-6-4-16(5-7-17)32-22-20(28-29-32)21(26-14-27-22)30-9-11-31(12-10-30)23(33)18-8-3-15(24)13-19(18)25/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of (2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
(2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone has a molecular weight of 498.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 41245233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).