[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C23H27N5O4 — CID 122172384

IUPAC[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(O)Cn2cnc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)cc1
InChIInChI=1S/C23H27N5O4/c1-31-19-7-3-17(4-8-19)21(29)15-28-16-24-22(25-28)23(30)27-13-11-26(12-14-27)18-5-9-20(32-2)10-6-18/h3-10,16,21,29H,11-15H2,1-2H3
InChIKeyRGQDLBJUQJOBDK-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.99
Rot. Bonds7

About [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 122172384) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID122172384
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(O)Cn2cnc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)cc1
InChIInChI=1S/C23H27N5O4/c1-31-19-7-3-17(4-8-19)21(29)15-28-16-24-22(25-28)23(30)27-13-11-26(12-14-27)18-5-9-20(32-2)10-6-18/h3-10,16,21,29H,11-15H2,1-2H3
InChIKeyRGQDLBJUQJOBDK-UHFFFAOYSA-N
XLogP1.99
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 122172436
1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-(2-methoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 122172337
1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 122172361
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propylpyrazol-3-yl)methanone
CID 35325173
[4-(4-methoxyphenyl)piperazin-1-yl]-(6-methylpyridazin-3-yl)methanone
CID 110705277
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
[4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203696
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110879916

Frequently Asked Questions

What is the IUPAC name of [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 122172384) is [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(C(O)Cn2cnc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)cc1.
What is the InChIKey of [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is RGQDLBJUQJOBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-31-19-7-3-17(4-8-19)21(29)15-28-16-24-22(25-28)23(30)27-13-11-26(12-14-27)18-5-9-20(32-2)10-6-18/h3-10,16,21,29H,11-15H2,1-2H3.
What are the key properties of [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 437.50 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 122172384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).