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

C24H25N7O3 — CID 41245499

IUPAC1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
SMILESCOc1cccc(OCC(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H25N7O3/c1-33-19-8-5-9-20(14-19)34-16-21(32)29-10-12-30(13-11-29)23-22-24(26-17-25-23)31(28-27-22)15-18-6-3-2-4-7-18/h2-9,14,17H,10-13,15-16H2,1H3
InChIKeyWCJSFEVRYXGTLQ-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.01
Rot. Bonds7

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

1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone (PubChem CID 41245499) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
PubChem CID41245499
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
SMILESCOc1cccc(OCC(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H25N7O3/c1-33-19-8-5-9-20(14-19)34-16-21(32)29-10-12-30(13-11-29)23-22-24(26-17-25-23)31(28-27-22)15-18-6-3-2-4-7-18/h2-9,14,17H,10-13,15-16H2,1H3
InChIKeyWCJSFEVRYXGTLQ-UHFFFAOYSA-N
XLogP2.01
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41245461
methyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylate
CID 41245580
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 41245292
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 41245495
2-(4-ethoxyphenoxy)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 16811398
1-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 41244453
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
(2S)-1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 41245521
1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one
CID 41245497
2-(4-methoxyphenyl)-1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41244986
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 16811420

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone (CID 41245499) is 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone is COc1cccc(OCC(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone?
The InChIKey is WCJSFEVRYXGTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-33-19-8-5-9-20(14-19)34-16-21(32)29-10-12-30(13-11-29)23-22-24(26-17-25-23)31(28-27-22)15-18-6-3-2-4-7-18/h2-9,14,17H,10-13,15-16H2,1H3.
What are the key properties of 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone?
1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone has a molecular weight of 459.51 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone is sourced from PubChem (CID 41245499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).