1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone

C23H22ClN7O3 — CID 26844796

IUPAC1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H22ClN7O3/c1-33-18-6-8-19(9-7-18)34-14-20(32)29-10-12-30(13-11-29)22-21-23(26-15-25-22)31(28-27-21)17-4-2-16(24)3-5-17/h2-9,15H,10-14H2,1H3
InChIKeyQWKMFUYJHNQNEG-UHFFFAOYSA-N
MW479.93 g/mol
LogP2.60
Rot. Bonds6

About 1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone

1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 26844796) has the molecular formula C23H22ClN7O3 and a molecular weight of 479.93 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID26844796
Molecular FormulaC23H22ClN7O3
Molecular Weight479.93 g/mol
Exact Mass479.15
IUPAC Name1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H22ClN7O3/c1-33-18-6-8-19(9-7-18)34-14-20(32)29-10-12-30(13-11-29)22-21-23(26-15-25-22)31(28-27-21)17-4-2-16(24)3-5-17/h2-9,15H,10-14H2,1H3
InChIKeyQWKMFUYJHNQNEG-UHFFFAOYSA-N
XLogP2.60
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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]-2-(4-methoxyphenoxy)ethanone
CID 41245297
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 41244453
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 41245292
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 41244306
2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 16811398
[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41243999
[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
(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844824
(2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 29270084
2-(4-chlorophenyl)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 22585306

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 26844796) is 1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is QWKMFUYJHNQNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O3/c1-33-18-6-8-19(9-7-18)34-14-20(32)29-10-12-30(13-11-29)22-21-23(26-15-25-22)31(28-27-21)17-4-2-16(24)3-5-17/h2-9,15H,10-14H2,1H3.
What are the key properties of 1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 479.93 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 26844796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).