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

C23H27N5O3 — CID 122172436

IUPAC[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(O)Cn2cnc(C(=O)N3CCN(c4ccccc4C)CC3)n2)cc1
InChIInChI=1S/C23H27N5O3/c1-17-5-3-4-6-20(17)26-11-13-27(14-12-26)23(30)22-24-16-28(25-22)15-21(29)18-7-9-19(31-2)10-8-18/h3-10,16,21,29H,11-15H2,1-2H3
InChIKeyFOLCWZIFPTYFGH-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.29
Rot. Bonds6

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

[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 122172436) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID122172436
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(O)Cn2cnc(C(=O)N3CCN(c4ccccc4C)CC3)n2)cc1
InChIInChI=1S/C23H27N5O3/c1-17-5-3-4-6-20(17)26-11-13-27(14-12-26)23(30)22-24-16-28(25-22)15-21(29)18-7-9-19(31-2)10-8-18/h3-10,16,21,29H,11-15H2,1-2H3
InChIKeyFOLCWZIFPTYFGH-UHFFFAOYSA-N
XLogP2.29
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 122172384
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]methanone
CID 42692707
1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-(2-methoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 122172337
2-(4-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 8910906
N-(4-methoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 30938006
(1S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanol
CID 7036660
[2-(4-methoxyphenyl)-6-methylquinolin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3369416
(4-butoxy-3-methoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112766369
[2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 18950554
1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)piperazine
CID 791315
(3-ethoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249640
3,5-dimethoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 18111092

Frequently Asked Questions

What is the IUPAC name of [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 122172436) is [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is COc1ccc(C(O)Cn2cnc(C(=O)N3CCN(c4ccccc4C)CC3)n2)cc1.
What is the InChIKey of [1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is FOLCWZIFPTYFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-17-5-3-4-6-20(17)26-11-13-27(14-12-26)23(30)22-24-16-28(25-22)15-21(29)18-7-9-19(31-2)10-8-18/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-(2-methylphenyl)piperazin-1-yl]methanone?
[1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 421.50 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 122172436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).