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

C24H25N7O2 — CID 16811315

IUPAC(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1
InChIInChI=1S/C24H25N7O2/c1-3-33-20-7-5-4-6-19(20)24(32)30-14-12-29(13-15-30)22-21-23(26-16-25-22)31(28-27-21)18-10-8-17(2)9-11-18/h4-11,16H,3,12-15H2,1-2H3
InChIKeyZUXQTKUHRAXOLK-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.88
Rot. Bonds5

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

(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (PubChem CID 16811315) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
PubChem CID16811315
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1
InChIInChI=1S/C24H25N7O2/c1-3-33-20-7-5-4-6-19(20)24(32)30-14-12-29(13-15-30)22-21-23(26-16-25-22)31(28-27-21)18-10-8-17(2)9-11-18/h4-11,16H,3,12-15H2,1-2H3
InChIKeyZUXQTKUHRAXOLK-UHFFFAOYSA-N
XLogP2.88
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-methoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 29270084
[2-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl] acetate
CID 42523097
(2,4-dimethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099570
(2-ethylsulfanylphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 41244606
(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844824
(2,4-dichlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 16811322
(2,4-dichlorophenyl)-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 41245233
(4-ethoxyphenyl)-[4-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 26844817
(4-chlorophenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099576
(2-methylsulfonylphenyl)-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 26844747
[4-[3-(4-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 41243977
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-propylpentan-1-one
CID 16811312

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone (CID 16811315) is (2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1.
What is the InChIKey of (2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
The InChIKey is ZUXQTKUHRAXOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-3-33-20-7-5-4-6-19(20)24(32)30-14-12-29(13-15-30)22-21-23(26-16-25-22)31(28-27-21)18-10-8-17(2)9-11-18/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of (2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone?
(2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone has a molecular weight of 443.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 16811315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).