1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine

C22H27N5O — CID 56712302

IUPAC1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine
SMILESCOc1ccc(-n2cnnc2CN2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C22H27N5O/c1-17-5-4-6-21(18(17)2)26-13-11-25(12-14-26)15-22-24-23-16-27(22)19-7-9-20(28-3)10-8-19/h4-10,16H,11-15H2,1-3H3
InChIKeyBASRCAZNGBDZCF-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.21
Rot. Bonds5

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

1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine (PubChem CID 56712302) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine
PubChem CID56712302
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine
SMILESCOc1ccc(-n2cnnc2CN2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C22H27N5O/c1-17-5-4-6-21(18(17)2)26-13-11-25(12-14-26)15-22-24-23-16-27(22)19-7-9-20(28-3)10-8-19/h4-10,16H,11-15H2,1-3H3
InChIKeyBASRCAZNGBDZCF-UHFFFAOYSA-N
XLogP3.21
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine
CID 56705553
1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)piperazine
CID 791315
1-(2-methylphenyl)-4-[3-(4-phenyl-1,2,4-triazol-3-yl)propyl]piperazine
CID 15575696
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 46557377
1-[3-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]propyl]-4-(4-methoxyphenyl)piperazine
CID 15575691
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine
CID 8582727
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-N,5-dimethyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 67495802
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 46342136
2-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 56706277
2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole
CID 80610152
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 163352969
1-(2,3-dimethylphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 4990315

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine (CID 56712302) is 1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine is COc1ccc(-n2cnnc2CN2CCN(c3cccc(C)c3C)CC2)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine?
The InChIKey is BASRCAZNGBDZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-17-5-4-6-21(18(17)2)26-13-11-25(12-14-26)15-22-24-23-16-27(22)19-7-9-20(28-3)10-8-19/h4-10,16H,11-15H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine?
1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine has a molecular weight of 377.49 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine is sourced from PubChem (CID 56712302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).