2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride

C21H26ClN5O — CID 120767337

IUPAC2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride
SMILESCOc1ccccc1C1CNCCN1Cc1ccc(-n2cncn2)c(C)c1.Cl
InChIInChI=1S/C21H25N5O.ClH/c1-16-11-17(7-8-19(16)26-15-23-14-24-26)13-25-10-9-22-12-20(25)18-5-3-4-6-21(18)27-2;/h3-8,11,14-15,20,22H,9-10,12-13H2,1-2H3;1H
InChIKeyLYZQOIPZAFKLCK-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.15
Rot. Bonds5

About 2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride

2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride (PubChem CID 120767337) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride
PubChem CID120767337
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride
SMILESCOc1ccccc1C1CNCCN1Cc1ccc(-n2cncn2)c(C)c1.Cl
InChIInChI=1S/C21H25N5O.ClH/c1-16-11-17(7-8-19(16)26-15-23-14-24-26)13-25-10-9-22-12-20(25)18-5-3-4-6-21(18)27-2;/h3-8,11,14-15,20,22H,9-10,12-13H2,1-2H3;1H
InChIKeyLYZQOIPZAFKLCK-UHFFFAOYSA-N
XLogP3.15
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910449
1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120846324
2-(2-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]piperazine;hydrochloride
CID 120767246
[3-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone;hydrochloride
CID 120753770
1-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120767304
2-(2-methoxyphenyl)-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]piperazine
CID 120767579
1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-2-(2-methoxyphenyl)piperazine
CID 120767587
1-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120767459
N-[3-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetamide;hydrochloride
CID 120754113
1-[(3-chloro-4-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120846326
1-[(1-tert-butylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)piperazine
CID 120767460
1-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methoxyphenyl)piperazine
CID 120767394

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride?
The IUPAC name of 2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride (CID 120767337) is 2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride is COc1ccccc1C1CNCCN1Cc1ccc(-n2cncn2)c(C)c1.Cl.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride?
The InChIKey is LYZQOIPZAFKLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.ClH/c1-16-11-17(7-8-19(16)26-15-23-14-24-26)13-25-10-9-22-12-20(25)18-5-3-4-6-21(18)27-2;/h3-8,11,14-15,20,22H,9-10,12-13H2,1-2H3;1H.
What are the key properties of 2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride?
2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride has a molecular weight of 399.93 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 120767337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).